LoriBurns_2020_Psithon-PsiAPI-QCSchema.ipynb

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    "# PSIthon, PsiAPI, and QCSchema:\n",
    "### Data Paths to Use Psi4\n",
    "\n",
    "##### 4 December 2020\n",
    "##### Lori A. Burns"
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      "v0.16.0\n",
      "v0.16.0\n",
      "1.4a2.dev1023\n"
     ]
    }
   ],
   "source": [
    "# conda env: qca2\n",
    "# This presentation mode for Jupyter: `conda install rise -c conda-forge`\n",
    "# in Edit Notebook Metadata, `\"rise\": {\"scroll\": true}`\n",
    "\n",
    "import pprint\n",
    "import json\n",
    "\n",
    "from IPython.display import IFrame\n",
    "\n",
    "import qcelemental as qcel\n",
    "from qcelemental.models import Molecule\n",
    "print(qcel.__version__)\n",
    "\n",
    "import qcengine as qcng\n",
    "print(qcng.__version__)  \n",
    "\n",
    "import psi4\n",
    "print(psi4.__version__)"
   ]
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    "## Psithon\n",
    "\n",
    "* special character-reducing syntax for `molecule{...}`, `set`, `basisset{...}`\n",
    "* `psi4` pre-imported so can use `energy()` and `print_variables()` without namespace\n",
    "* runs through a preprocessor that converts the special syntax to proper Python\n",
    "* domain-specific language\n",
    "* only input mode before 2016 C++/Python \"inversion\"\n",
    "* run as:\n",
    "  * `> psi4 psithon.in`"
   ]
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   "source": [
    "with open(\"psithon.in\", \"w\") as fp:\n",
    "    fp.write(\"\"\"molecule {\n",
    "Ne\n",
    "Ne 1 3.0\n",
    "}\n",
    " \n",
    "set freeze_core True\n",
    "\n",
    "energy(\"ccsd(t)/cc-pvtz\")\n",
    "\"\"\")"
   ]
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      "hi\n",
      "\n",
      "    -----------------------------------------------------------------------\n",
      "          Psi4: An Open-Source Ab Initio Electronic Structure Package\n",
      "                               Psi4 1.4a2.dev1023 \n",
      "\n",
      "                         Git: Rev {master} 7d35d14 \n",
      "\n",
      "\n",
      "    D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,\n",
      "    M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,\n",
      "    A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,\n",
      "    R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,\n",
      "    J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,\n",
      "    B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,\n",
      "    K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,\n",
      "    F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,\n",
      "    J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002\n",
      "\n",
      "                            Additional Code Authors\n",
      "    E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,\n",
      "    J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,\n",
      "    P. Verma, and M. H. Lechner\n",
      "\n",
      "             Previous Authors, Complete List of Code Contributors,\n",
      "                       and Citations for Specific Modules\n",
      "    https://github.com/psi4/psi4/blob/master/codemeta.json\n",
      "    https://github.com/psi4/psi4/graphs/contributors\n",
      "    http://psicode.org/psi4manual/master/introduction.html#citing-psifour\n",
      "\n",
      "    -----------------------------------------------------------------------\n",
      "\n",
      "\n",
      "    Psi4 started on: Monday, 07 December 2020 02:52PM\n",
      "\n",
      "    Process ID: 46073\n",
      "    Host:       ariadne\n",
      "    PSIDATADIR: /Users/loriab/linux/miniconda3/envs/qca2/share/psi4\n",
      "    Memory:     500.0 MiB\n",
      "    Threads:    1\n",
      "    \n",
      "  ==> Input File <==\n",
      "\n",
      "--------------------------------------------------------------------------\n",
      "molecule {\n",
      "Ne\n",
      "Ne 1 3.0\n",
      "}\n",
      " \n",
      "set freeze_core True\n",
      "\n",
      "energy(\"ccsd(t)/cc-pvtz\")\n",
      "--------------------------------------------------------------------------\n",
      "\n",
      "Scratch directory: /tmp/\n",
      "\n",
      "Scratch directory: /tmp/\n",
      "\n",
      "*** tstart() called on ariadne\n",
      "*** at Mon Dec  7 14:52:24 2020\n",
      "\n",
      "   => Loading Basis Set <=\n",
      "\n",
      "    Name: CC-PVTZ\n",
      "    Role: ORBITAL\n",
      "    Keyword: BASIS\n",
      "    atoms 1-2 entry NE         line   338 file /Users/loriab/linux/miniconda3/envs/qca2/share/psi4/basis/cc-pvtz.gbs \n",
      "\n",
      "\n",
      "         ---------------------------------------------------------\n",
      "                                   SCF\n",
      "               by Justin Turney, Rob Parrish, Andy Simmonett\n",
      "                          and Daniel G. A. Smith\n",
      "                              RHF Reference\n",
      "                        1 Threads,    500 MiB Core\n",
      "         ---------------------------------------------------------\n",
      "\n",
      "  ==> Geometry <==\n",
      "\n",
      "    Molecular point group: d2h\n",
      "    Full point group: D_inf_h\n",
      "\n",
      "    Geometry (in Angstrom), charge = 0, multiplicity = 1:\n",
      "\n",
      "       Center              X                  Y                   Z               Mass       \n",
      "    ------------   -----------------  -----------------  -----------------  -----------------\n",
      "         NE           0.000000000000     0.000000000000    -1.500000000000    19.992440176200\n",
      "         NE           0.000000000000     0.000000000000     1.500000000000    19.992440176200\n",
      "\n",
      "  Running in d2h symmetry.\n",
      "\n",
      "  Rotational constants: A = ************  B =      0.18738  C =      0.18738 [cm^-1]\n",
      "  Rotational constants: A = ************  B =   5617.44567  C =   5617.44567 [MHz]\n",
      "  Nuclear repulsion =   17.639240355666669\n",
      "\n",
      "  Charge       = 0\n",
      "  Multiplicity = 1\n",
      "  Electrons    = 20\n",
      "  Nalpha       = 10\n",
      "  Nbeta        = 10\n",
      "\n",
      "  ==> Algorithm <==\n",
      "\n",
      "  SCF Algorithm Type is PK.\n",
      "  DIIS enabled.\n",
      "  MOM disabled.\n",
      "  Fractional occupation disabled.\n",
      "  Guess Type is SAD.\n",
      "  Energy threshold   = 1.00e-08\n",
      "  Density threshold  = 1.00e-08\n",
      "  Integral threshold = 0.00e+00\n",
      "\n",
      "  ==> Primary Basis <==\n",
      "\n",
      "  Basis Set: CC-PVTZ\n",
      "    Blend: CC-PVTZ\n",
      "    Number of shells: 20\n",
      "    Number of basis function: 60\n",
      "    Number of Cartesian functions: 70\n",
      "    Spherical Harmonics?: true\n",
      "    Max angular momentum: 3\n",
      "\n",
      "  ==> Integral Setup <==\n",
      "\n",
      "  Using in-core PK algorithm.\n",
      "   Calculation information:\n",
      "      Number of atoms:                   2\n",
      "      Number of AO shells:              20\n",
      "      Number of primitives:             52\n",
      "      Number of atomic orbitals:        70\n",
      "      Number of basis functions:        60\n",
      "\n",
      "      Integral cutoff                 1.00e-12\n",
      "      Number of threads:                 1\n",
      "\n",
      "  Performing in-core PK\n",
      "  Using 3350730 doubles for integral storage.\n",
      "  We computed 15654 shell quartets total.\n",
      "  Whereas there are 22155 unique shell quartets.\n",
      "\n",
      "  ==> DiskJK: Disk-Based J/K Matrices <==\n",
      "\n",
      "    J tasked:                  Yes\n",
      "    K tasked:                  Yes\n",
      "    wK tasked:                  No\n",
      "    Memory [MiB]:              375\n",
      "    Schwarz Cutoff:          1E-12\n",
      "\n",
      "    OpenMP threads:              1\n",
      "\n",
      "  Minimum eigenvalue in the overlap matrix is 4.2423746347E-02.\n",
      "  Reciprocal condition number of the overlap matrix is 1.9142842998E-02.\n",
      "    Using symmetric orthogonalization.\n",
      "\n",
      "  ==> Pre-Iterations <==\n",
      "\n",
      "  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).\n",
      "\n",
      "   -------------------------\n",
      "    Irrep   Nso     Nmo    \n",
      "   -------------------------\n",
      "     Ag        13      13 \n",
      "     B1g        3       3 \n",
      "     B2g        7       7 \n",
      "     B3g        7       7 \n",
      "     Au         3       3 \n",
      "     B1u       13      13 \n",
      "     B2u        7       7 \n",
      "     B3u        7       7 \n",
      "   -------------------------\n",
      "    Total      60      60\n",
      "   -------------------------\n",
      "\n",
      "  ==> Iterations <==\n",
      "\n",
      "                        Total Energy        Delta E     RMS |[F,P]|\n",
      "\n",
      "   @RHF iter SAD:  -257.06378486526620   -2.57064e+02   0.00000e+00 \n",
      "   @RHF iter   1:  -257.06376180843642    2.30568e-05   1.11868e-04 DIIS\n",
      "   @RHF iter   2:  -257.06376355653430   -1.74810e-06   4.64405e-05 DIIS\n",
      "   @RHF iter   3:  -257.06376376874829   -2.12214e-07   5.22385e-06 DIIS\n",
      "   @RHF iter   4:  -257.06376377265792   -3.90963e-09   2.28234e-07 DIIS\n",
      "   @RHF iter   5:  -257.06376377267634   -1.84173e-11   4.19097e-08 DIIS\n",
      "   @RHF iter   6:  -257.06376377267679   -4.54747e-13   2.12485e-09 DIIS\n",
      "  Energy and wave function converged.\n",
      "\n",
      "\n",
      "  ==> Post-Iterations <==\n",
      "\n",
      "    Orbital Energies [Eh]\n",
      "    ---------------------\n",
      "\n",
      "    Doubly Occupied:                                                      \n",
      "\n",
      "       1B1u  -32.769172     1Ag   -32.769171     2Ag    -1.927512  \n",
      "       2B1u   -1.926725     3Ag    -0.849864     1B2u   -0.845996  \n",
      "       1B3u   -0.845996     1B3g   -0.844915     1B2g   -0.844915  \n",
      "       3B1u   -0.840968  \n",
      "\n",
      "    Virtual:                                                              \n",
      "\n",
      "       4Ag     1.004629     2B2u    1.085907     2B3u    1.085907  \n",
      "       2B3g    1.111962     2B2g    1.111962     4B1u    1.192281  \n",
      "       5Ag     1.406035     5B1u    1.446931     3B2u    2.814171  \n",
      "       3B3u    2.814171     1B1g    2.814188     6Ag     2.814188  \n",
      "       1Au     2.814191     6B1u    2.814191     3B2g    2.814235  \n",
      "       3B3g    2.814235     7Ag     2.814273     7B1u    2.814874  \n",
      "       8Ag     6.093080     4B2u    6.146919     4B3u    6.146919  \n",
      "       4B3g    6.164937     4B2g    6.164937     8B1u    6.234693  \n",
      "       5B2u    9.647327     5B3u    9.647327     5B2g    9.647327  \n",
      "       5B3g    9.647327     9B1u    9.647328     2Au     9.647328  \n",
      "       9Ag     9.647329     2B1g    9.647329     6B3g    9.647332  \n",
      "       6B2g    9.647332     6B2u    9.647332     6B3u    9.647332  \n",
      "      10Ag     9.647334    10B1u    9.647338     7B2u   11.227261  \n",
      "       7B3u   11.227261     3B1g   11.227268    11Ag    11.227268  \n",
      "       3Au    11.227268    11B1u   11.227268     7B3g   11.227272  \n",
      "       7B2g   11.227272    12Ag    11.227325    12B1u   11.227466  \n",
      "      13Ag    11.715075    13B1u   11.782295  \n",
      "\n",
      "    Final Occupation by Irrep:\n",
      "             Ag   B1g   B2g   B3g    Au   B1u   B2u   B3u \n",
      "    DOCC [     3,    0,    1,    1,    0,    3,    1,    1 ]\n",
      "\n",
      "  @RHF Final Energy:  -257.06376377267679\n",
      "\n",
      "   => Energetics <=\n",
      "\n",
      "    Nuclear Repulsion Energy =             17.6392403556666686\n",
      "    One-Electron Energy =                -400.4755384043806430\n",
      "    Two-Electron Energy =                 125.7725342760371490\n",
      "    Total Energy =                       -257.0637637726767935\n",
      "\n",
      "Computation Completed\n",
      "\n",
      "\n",
      "Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]\n",
      "\n",
      "Properties computed using the SCF density matrix\n",
      "\n",
      "  Nuclear Dipole Moment: [e a0]\n",
      "     X:     0.0000      Y:     0.0000      Z:     0.0000\n",
      "\n",
      "  Electronic Dipole Moment: [e a0]\n",
      "     X:     0.0000      Y:     0.0000      Z:     0.0000\n",
      "\n",
      "  Dipole Moment: [e a0]\n",
      "     X:     0.0000      Y:     0.0000      Z:     0.0000     Total:     0.0000\n",
      "\n",
      "  Dipole Moment: [D]\n",
      "     X:     0.0000      Y:     0.0000      Z:     0.0000     Total:     0.0000\n",
      "\n",
      "\n",
      "*** tstop() called on ariadne at Mon Dec  7 14:52:25 2020\n",
      "Module time:\n",
      "\tuser time   =       0.46 seconds =       0.01 minutes\n",
      "\tsystem time =       0.03 seconds =       0.00 minutes\n",
      "\ttotal time  =          1 seconds =       0.02 minutes\n",
      "Total time:\n",
      "\tuser time   =       0.46 seconds =       0.01 minutes\n",
      "\tsystem time =       0.03 seconds =       0.00 minutes\n",
      "\ttotal time  =          1 seconds =       0.02 minutes\n",
      " MINTS: Wrapper to libmints.\n",
      "   by Justin Turney\n",
      "\n",
      "   Calculation information:\n",
      "      Number of threads:                 1\n",
      "      Number of atoms:                   2\n",
      "      Number of AO shells:              20\n",
      "      Number of SO shells:              10\n",
      "      Number of primitives:             52\n",
      "      Number of atomic orbitals:        70\n",
      "      Number of basis functions:        60\n",
      "\n",
      "      Number of irreps:                  8\n",
      "      Integral cutoff                 0.00e+00\n",
      "      Number of functions per irrep: [  13    3    7    7    3   13    7    7 ]\n",
      "\n",
      " OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals\n",
      "         stored in file 35.\n",
      "\n",
      "      Computing two-electron integrals...done\n",
      "      Computed 206912 non-zero two-electron integrals.\n",
      "        Stored in file 33.\n",
      "\n",
      "\n",
      "*** tstart() called on ariadne\n",
      "*** at Mon Dec  7 14:52:25 2020\n",
      "\n",
      "\n",
      "\tWfn Parameters:\n",
      "\t--------------------\n",
      "\tWavefunction         = CCSD_T\n",
      "\tNumber of irreps     = 8\n",
      "\tNumber of MOs        = 60\n",
      "\tNumber of active MOs = 58\n",
      "\tAO-Basis             = NONE\n",
      "\tSemicanonical        = false\n",
      "\tReference            = RHF\n",
      "\tPrint Level          = 1\n",
      "\n",
      "\tIRREP\t# MOs\t# FZDC\t# DOCC\t# SOCC\t# VIRT\t# FZVR\n",
      "\t-----\t-----\t------\t------\t------\t------\t------\n",
      "\t Ag\t   13\t    1\t    2\t    0\t    10\t    0\n",
      "\t B1g\t   3\t    0\t    0\t    0\t    3\t    0\n",
      "\t B2g\t   7\t    0\t    1\t    0\t    6\t    0\n",
      "\t B3g\t   7\t    0\t    1\t    0\t    6\t    0\n",
      "\t Au\t   3\t    0\t    0\t    0\t    3\t    0\n",
      "\t B1u\t   13\t    1\t    2\t    0\t    10\t    0\n",
      "\t B2u\t   7\t    0\t    1\t    0\t    6\t    0\n",
      "\t B3u\t   7\t    0\t    1\t    0\t    6\t    0\n",
      "\tTransforming integrals...\n",
      "\tIWL integrals will be deleted.\n",
      "\t(OO|OO)...\n",
      "\tPresorting SO-basis two-electron integrals.\n",
      "\tSorting File: SO Ints (nn|nn) nbuckets = 1\n",
      "\tConstructing frozen core operators\n",
      "\tStarting first half-transformation.\n",
      "\tSorting half-transformed integrals.\n",
      "\tFirst half integral transformation complete.\n",
      "\tStarting second half-transformation.\n",
      "\tTwo-electron integral transformation complete.\n",
      "\t(OO|OV)...\n",
      "\tStarting second half-transformation.\n",
      "\tTwo-electron integral transformation complete.\n",
      "\t(OO|VV)...\n",
      "\tStarting second half-transformation.\n",
      "\tTwo-electron integral transformation complete.\n",
      "\t(OV|OO)...\n",
      "\tStarting first half-transformation.\n",
      "\tSorting half-transformed integrals.\n",
      "\tFirst half integral transformation complete.\n",
      "\tStarting second half-transformation.\n",
      "\tTwo-electron integral transformation complete.\n",
      "\t(OV|OV)...\n",
      "\tStarting second half-transformation.\n",
      "\tTwo-electron integral transformation complete.\n",
      "\t(OV|VV)...\n",
      "\tStarting second half-transformation.\n",
      "\tTwo-electron integral transformation complete.\n",
      "\t(VV|OO)...\n",
      "\tStarting first half-transformation.\n",
      "\tSorting half-transformed integrals.\n",
      "\tFirst half integral transformation complete.\n",
      "\tStarting second half-transformation.\n",
      "\tTwo-electron integral transformation complete.\n",
      "\t(VV|OV)...\n",
      "\tStarting second half-transformation.\n",
      "\tTwo-electron integral transformation complete.\n",
      "\t(VV|VV)...\n",
      "\tStarting second half-transformation.\n",
      "\tTwo-electron integral transformation complete.\n",
      "\tFrozen core energy     =   -194.04920362080622\n",
      "\n",
      "\tSize of irrep 0 of <ab|cd> integrals:      0.131 (MW) /      1.048 (MB)\n",
      "\tSize of irrep 1 of <ab|cd> integrals:      0.070 (MW) /      0.558 (MB)\n",
      "\tSize of irrep 2 of <ab|cd> integrals:      0.097 (MW) /      0.779 (MB)\n",
      "\tSize of irrep 3 of <ab|cd> integrals:      0.097 (MW) /      0.779 (MB)\n",
      "\tSize of irrep 4 of <ab|cd> integrals:      0.070 (MW) /      0.558 (MB)\n",
      "\tSize of irrep 5 of <ab|cd> integrals:      0.131 (MW) /      1.048 (MB)\n",
      "\tSize of irrep 6 of <ab|cd> integrals:      0.097 (MW) /      0.779 (MB)\n",
      "\tSize of irrep 7 of <ab|cd> integrals:      0.097 (MW) /      0.779 (MB)\n",
      "\tTotal:                                     0.791 (MW) /      6.327 (MB)\n",
      "\n",
      "\tSize of irrep 0 of <ia|bc> integrals:      0.023 (MW) /      0.185 (MB)\n",
      "\tSize of irrep 1 of <ia|bc> integrals:      0.010 (MW) /      0.076 (MB)\n",
      "\tSize of irrep 2 of <ia|bc> integrals:      0.016 (MW) /      0.125 (MB)\n",
      "\tSize of irrep 3 of <ia|bc> integrals:      0.016 (MW) /      0.125 (MB)\n",
      "\tSize of irrep 4 of <ia|bc> integrals:      0.010 (MW) /      0.076 (MB)\n",
      "\tSize of irrep 5 of <ia|bc> integrals:      0.023 (MW) /      0.185 (MB)\n",
      "\tSize of irrep 6 of <ia|bc> integrals:      0.016 (MW) /      0.125 (MB)\n",
      "\tSize of irrep 7 of <ia|bc> integrals:      0.016 (MW) /      0.125 (MB)\n",
      "\tTotal:                                     0.128 (MW) /      1.022 (MB)\n",
      "\n",
      "\tSize of irrep 0 of tijab amplitudes:       0.004 (MW) /      0.035 (MB)\n",
      "\tSize of irrep 1 of tijab amplitudes:       0.001 (MW) /      0.008 (MB)\n",
      "\tSize of irrep 2 of tijab amplitudes:       0.002 (MW) /      0.020 (MB)\n",
      "\tSize of irrep 3 of tijab amplitudes:       0.002 (MW) /      0.020 (MB)\n",
      "\tSize of irrep 4 of tijab amplitudes:       0.001 (MW) /      0.008 (MB)\n",
      "\tSize of irrep 5 of tijab amplitudes:       0.004 (MW) /      0.035 (MB)\n",
      "\tSize of irrep 6 of tijab amplitudes:       0.002 (MW) /      0.020 (MB)\n",
      "\tSize of irrep 7 of tijab amplitudes:       0.002 (MW) /      0.020 (MB)\n",
      "\tTotal:                                     0.021 (MW) /      0.166 (MB)\n",
      "\n",
      "\tNuclear Rep. energy          =     17.63924035566667\n",
      "\tSCF energy                   =   -257.06376377267679\n",
      "\tOne-electron energy          =   -143.45381890400375\n",
      "\tTwo-electron energy          =     62.80001839646469\n",
      "\tReference energy             =   -257.06376377267861\n",
      "\n",
      "*** tstop() called on ariadne at Mon Dec  7 14:52:25 2020\n",
      "Module time:\n",
      "\tuser time   =       0.12 seconds =       0.00 minutes\n",
      "\tsystem time =       0.16 seconds =       0.00 minutes\n",
      "\ttotal time  =          0 seconds =       0.00 minutes\n",
      "Total time:\n",
      "\tuser time   =       0.72 seconds =       0.01 minutes\n",
      "\tsystem time =       0.19 seconds =       0.00 minutes\n",
      "\ttotal time  =          1 seconds =       0.02 minutes\n",
      "            **************************\n",
      "            *                        *\n",
      "            *        CCENERGY        *\n",
      "            *                        *\n",
      "            **************************\n",
      "\n",
      "    Nuclear Rep. energy (wfn)     =   17.639240355666669\n",
      "    SCF energy          (wfn)     = -257.063763772676793\n",
      "    Reference energy    (file100) = -257.063763772678612\n",
      "\n",
      "    Input parameters:\n",
      "    -----------------\n",
      "    Wave function   =     CCSD_T\n",
      "    Reference wfn   =     RHF\n",
      "    Brueckner       =     No\n",
      "    Memory (Mbytes) =     524.3\n",
      "    Maxiter         =     50\n",
      "    R_Convergence   =     1.0e-07\n",
      "    E_Convergence   =     1.0e-06\n",
      "    Restart         =     Yes\n",
      "    DIIS            =     Yes\n",
      "    AO Basis        =     NONE\n",
      "    ABCD            =     NEW\n",
      "    Cache Level     =     2\n",
      "    Cache Type      =     LOW\n",
      "    Print Level     =     1\n",
      "    Num. of threads =     1\n",
      "    # Amps to Print =     10\n",
      "    Print MP2 Amps? =     No\n",
      "    Analyze T2 Amps =     No\n",
      "    Print Pair Ener =     No\n",
      "    Local CC        =     No\n",
      "    SCS-MP2         =     False\n",
      "    SCSN-MP2        =     False\n",
      "    SCS-CCSD        =     False\n",
      "\n",
      "MP2 correlation energy -0.5287744135265803\n",
      "                Solving CC Amplitude Equations\n",
      "                ------------------------------\n",
      "  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag    D2Diag\n",
      "  ----     ---------------------    ---------   ----------  ----------  ----------   --------\n",
      "     0        -0.528774413526580    0.000e+00    0.000000    0.000000    0.000000    0.083645\n",
      "     1        -0.527156367464827    2.415e-02    0.004296    0.007669    0.007669    0.083999\n",
      "     2        -0.532184969905022    6.221e-03    0.004264    0.007474    0.007474    0.085729\n",
      "     3        -0.532850826597300    1.646e-03    0.004517    0.007972    0.007972    0.086147\n",
      "     4        -0.532791103403868    2.045e-04    0.004506    0.007942    0.007942    0.086175\n",
      "     5        -0.532803426587247    4.044e-05    0.004507    0.007947    0.007947    0.086183\n",
      "     6        -0.532804083193169    4.241e-06    0.004506    0.007945    0.007945    0.086183\n",
      "     7        -0.532804098972418    7.757e-07    0.004506    0.007945    0.007945    0.086183\n",
      "     8        -0.532804116544835    1.186e-07    0.004506    0.007945    0.007945    0.086183\n",
      "     9        -0.532804114307570    1.883e-08    0.004506    0.007945    0.007945    0.086183\n",
      "\n",
      "    Iterations converged.\n",
      "\n",
      "\n",
      "    Largest TIA Amplitudes:\n",
      "              1   0         0.0070169099\n",
      "              6  38        -0.0060940756\n",
      "              7  44        -0.0060940756\n",
      "              2  13        -0.0058201574\n",
      "              3  19        -0.0058201574\n",
      "              5  28         0.0049375963\n",
      "              2  15         0.0036950296\n",
      "              3  21         0.0036950296\n",
      "              6  40         0.0036938675\n",
      "              7  46         0.0036938675\n",
      "\n",
      "    Largest TIjAb Amplitudes:\n",
      "      5   5   0   0        -0.0191789929\n",
      "      1   1   0   0        -0.0189979144\n",
      "      2   2  44  44        -0.0181478236\n",
      "      3   3  38  38        -0.0181478236\n",
      "      6   6  38  38        -0.0181331571\n",
      "      7   7  44  44        -0.0181331571\n",
      "      2   7  13  44        -0.0180238385\n",
      "      3   6  19  38        -0.0180238385\n",
      "      6   3  38  19        -0.0180238385\n",
      "      7   2  44  13        -0.0180238385\n",
      "\n",
      "    SCF energy       (wfn)                    = -257.063763772676793\n",
      "    Reference energy (file100)                = -257.063763772678612\n",
      "\n",
      "    Opposite-spin MP2 correlation energy      =   -0.390098055161968\n",
      "    Same-spin MP2 correlation energy          =   -0.138676358364613\n",
      "    Singles MP2 correlation energy            =   -0.000000000000000\n",
      "    MP2 correlation energy                    =   -0.528774413526580\n",
      "      * MP2 total energy                      = -257.592538186205218\n",
      "\n",
      "    Opposite-spin CCSD correlation energy     =   -0.404999916264930\n",
      "    Same-spin CCSD correlation energy         =   -0.127804198042640\n",
      "    Singles CCSD correlation energy           =    0.000000000000000\n",
      "    CCSD correlation energy                   =   -0.532804114307570\n",
      "      * CCSD total energy                     = -257.596567886986179\n",
      "\n",
      "            **************************\n",
      "            *                        *\n",
      "            *        CCTRIPLES       *\n",
      "            *                        *\n",
      "            **************************\n",
      "\n",
      "\n",
      "    Wave function   =    CCSD_T\n",
      "    Reference wfn   =      RHF\n",
      "\n",
      "    Nuclear Rep. energy (wfn)                =   17.639240355666669\n",
      "    SCF energy          (wfn)                = -257.063763772676793\n",
      "    Reference energy    (file100)            = -257.063763772678612\n",
      "    CCSD energy         (file100)            =   -0.532804114307570\n",
      "    Total CCSD energy   (file100)            = -257.596567886986179\n",
      "\n",
      "    Number of ijk index combinations:              120\n",
      "    Memory available in words        :        65536000\n",
      "    ~Words needed per explicit thread:            4000\n",
      "    Number of threads for explicit ijk threading:    1\n",
      "\n",
      "    MKL num_threads set to 1 for explicit threading.\n",
      "\n",
      "    (T) energy                                =   -0.008502587452393\n",
      "      * CCSD(T) total energy                  = -257.605070474438548\n",
      "\n",
      "\n",
      "    Psi4 stopped on: Monday, 07 December 2020 02:52PM\n",
      "    Psi4 wall time for execution: 0:00:01.72\n",
      "\n",
      "*** Psi4 exiting successfully. Buy a developer a beer!\n",
      "\n"
     ]
    }
   ],
   "source": [
    "!psi4 psithon.in\n",
    "with open(\"psithon.out\") as fp:\n",
    "    print(fp.read())"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "source": [
    "## PsiAPI\n",
    "* pure Python API\n",
    "* need to mind strings, bools, floats\n",
    "* commands need `psi4.`\n",
    "* some convenience functions replace Psithon's special syntax\n",
    "  * `molecule name {...}` --> `name = psi4.geometry(\"\"\"...\"\"\")`\n",
    "  * `set keyword value` --> `psi4.set_options({\"keyword\": value})`\n",
    "  * `set module keyword value` --> `psi4.set_options({\"module__keyword\": value})\n",
    "* fundamental input mode that all others use\n",
    "* run as:\n",
    "  * `> python psiapi.py`\n",
    "  * `> psi4 psiapi.py`\n",
    "  * in python session, `import psi4`, `psi4.geometry(...`, `psi4.energy(...`, etc."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "outputs": [],
   "source": [
    "with open(\"psiapi.py\", \"w\") as fp:\n",
    "    fp.write('''import psi4\n",
    "\n",
    "psi4.geometry(\"\"\"\n",
    "Ne\n",
    "Ne 1 3.0\n",
    "\"\"\")\n",
    "\n",
    "psi4.set_options({\n",
    " \"freeze_core\": \"True\"})\n",
    "\n",
    "psi4.energy(\"ccsd(t)/cc-pvtz\")\n",
    "''')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "Scratch directory: /tmp/\n",
      "\n",
      "Scratch directory: /tmp/\n",
      "\n",
      "*** tstart() called on ariadne\n",
      "*** at Mon Dec  7 14:52:26 2020\n",
      "\n",
      "   => Loading Basis Set <=\n",
      "\n",
      "    Name: CC-PVTZ\n",
      "    Role: ORBITAL\n",
      "    Keyword: BASIS\n",
      "    atoms 1-2 entry NE         line   338 file /Users/loriab/linux/miniconda3/envs/qca2/share/psi4/basis/cc-pvtz.gbs \n",
      "\n",
      "\n",
      "         ---------------------------------------------------------\n",
      "                                   SCF\n",
      "               by Justin Turney, Rob Parrish, Andy Simmonett\n",
      "                          and Daniel G. A. Smith\n",
      "                              RHF Reference\n",
      "                        1 Threads,    500 MiB Core\n",
      "         ---------------------------------------------------------\n",
      "\n",
      "  ==> Geometry <==\n",
      "\n",
      "    Molecular point group: d2h\n",
      "    Full point group: D_inf_h\n",
      "\n",
      "    Geometry (in Angstrom), charge = 0, multiplicity = 1:\n",
      "\n",
      "       Center              X                  Y                   Z               Mass       \n",
      "    ------------   -----------------  -----------------  -----------------  -----------------\n",
      "         NE           0.000000000000     0.000000000000    -1.500000000000    19.992440176200\n",
      "         NE           0.000000000000     0.000000000000     1.500000000000    19.992440176200\n",
      "\n",
      "  Running in d2h symmetry.\n",
      "\n",
      "  Rotational constants: A = ************  B =      0.18738  C =      0.18738 [cm^-1]\n",
      "  Rotational constants: A = ************  B =   5617.44567  C =   5617.44567 [MHz]\n",
      "  Nuclear repulsion =   17.639240355666669\n",
      "\n",
      "  Charge       = 0\n",
      "  Multiplicity = 1\n",
      "  Electrons    = 20\n",
      "  Nalpha       = 10\n",
      "  Nbeta        = 10\n",
      "\n",
      "  ==> Algorithm <==\n",
      "\n",
      "  SCF Algorithm Type is PK.\n",
      "  DIIS enabled.\n",
      "  MOM disabled.\n",
      "  Fractional occupation disabled.\n",
      "  Guess Type is SAD.\n",
      "  Energy threshold   = 1.00e-08\n",
      "  Density threshold  = 1.00e-08\n",
      "  Integral threshold = 0.00e+00\n",
      "\n",
      "  ==> Primary Basis <==\n",
      "\n",
      "  Basis Set: CC-PVTZ\n",
      "    Blend: CC-PVTZ\n",
      "    Number of shells: 20\n",
      "    Number of basis function: 60\n",
      "    Number of Cartesian functions: 70\n",
      "    Spherical Harmonics?: true\n",
      "    Max angular momentum: 3\n",
      "\n",
      "  ==> Integral Setup <==\n",
      "\n",
      "  Using in-core PK algorithm.\n",
      "   Calculation information:\n",
      "      Number of atoms:                   2\n",
      "      Number of AO shells:              20\n",
      "      Number of primitives:             52\n",
      "      Number of atomic orbitals:        70\n",
      "      Number of basis functions:        60\n",
      "\n",
      "      Integral cutoff                 1.00e-12\n",
      "      Number of threads:                 1\n",
      "\n",
      "  Performing in-core PK\n",
      "  Using 3350730 doubles for integral storage.\n",
      "  We computed 15654 shell quartets total.\n",
      "  Whereas there are 22155 unique shell quartets.\n",
      "\n",
      "  ==> DiskJK: Disk-Based J/K Matrices <==\n",
      "\n",
      "    J tasked:                  Yes\n",
      "    K tasked:                  Yes\n",
      "    wK tasked:                  No\n",
      "    Memory [MiB]:              375\n",
      "    Schwarz Cutoff:          1E-12\n",
      "\n",
      "    OpenMP threads:              1\n",
      "\n",
      "  Minimum eigenvalue in the overlap matrix is 4.2423746347E-02.\n",
      "  Reciprocal condition number of the overlap matrix is 1.9142842998E-02.\n",
      "    Using symmetric orthogonalization.\n",
      "\n",
      "  ==> Pre-Iterations <==\n",
      "\n",
      "  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).\n",
      "\n",
      "   -------------------------\n",
      "    Irrep   Nso     Nmo    \n",
      "   -------------------------\n",
      "     Ag        13      13 \n",
      "     B1g        3       3 \n",
      "     B2g        7       7 \n",
      "     B3g        7       7 \n",
      "     Au         3       3 \n",
      "     B1u       13      13 \n",
      "     B2u        7       7 \n",
      "     B3u        7       7 \n",
      "   -------------------------\n",
      "    Total      60      60\n",
      "   -------------------------\n",
      "\n",
      "  ==> Iterations <==\n",
      "\n",
      "                        Total Energy        Delta E     RMS |[F,P]|\n",
      "\n",
      "   @RHF iter SAD:  -257.06378486526620   -2.57064e+02   0.00000e+00 \n",
      "   @RHF iter   1:  -257.06376180843642    2.30568e-05   1.11868e-04 DIIS\n",
      "   @RHF iter   2:  -257.06376355653430   -1.74810e-06   4.64405e-05 DIIS\n",
      "   @RHF iter   3:  -257.06376376874829   -2.12214e-07   5.22385e-06 DIIS\n",
      "   @RHF iter   4:  -257.06376377265792   -3.90963e-09   2.28234e-07 DIIS\n",
      "   @RHF iter   5:  -257.06376377267634   -1.84173e-11   4.19097e-08 DIIS\n",
      "   @RHF iter   6:  -257.06376377267679   -4.54747e-13   2.12485e-09 DIIS\n",
      "  Energy and wave function converged.\n",
      "\n",
      "\n",
      "  ==> Post-Iterations <==\n",
      "\n",
      "    Orbital Energies [Eh]\n",
      "    ---------------------\n",
      "\n",
      "    Doubly Occupied:                                                      \n",
      "\n",
      "       1B1u  -32.769172     1Ag   -32.769171     2Ag    -1.927512  \n",
      "       2B1u   -1.926725     3Ag    -0.849864     1B2u   -0.845996  \n",
      "       1B3u   -0.845996     1B3g   -0.844915     1B2g   -0.844915  \n",
      "       3B1u   -0.840968  \n",
      "\n",
      "    Virtual:                                                              \n",
      "\n",
      "       4Ag     1.004629     2B2u    1.085907     2B3u    1.085907  \n",
      "       2B3g    1.111962     2B2g    1.111962     4B1u    1.192281  \n",
      "       5Ag     1.406035     5B1u    1.446931     3B2u    2.814171  \n",
      "       3B3u    2.814171     1B1g    2.814188     6Ag     2.814188  \n",
      "       1Au     2.814191     6B1u    2.814191     3B2g    2.814235  \n",
      "       3B3g    2.814235     7Ag     2.814273     7B1u    2.814874  \n",
      "       8Ag     6.093080     4B2u    6.146919     4B3u    6.146919  \n",
      "       4B3g    6.164937     4B2g    6.164937     8B1u    6.234693  \n",
      "       5B2u    9.647327     5B3u    9.647327     5B2g    9.647327  \n",
      "       5B3g    9.647327     9B1u    9.647328     2Au     9.647328  \n",
      "       9Ag     9.647329     2B1g    9.647329     6B3g    9.647332  \n",
      "       6B2g    9.647332     6B2u    9.647332     6B3u    9.647332  \n",
      "      10Ag     9.647334    10B1u    9.647338     7B2u   11.227261  \n",
      "       7B3u   11.227261     3B1g   11.227268    11Ag    11.227268  \n",
      "       3Au    11.227268    11B1u   11.227268     7B3g   11.227272  \n",
      "       7B2g   11.227272    12Ag    11.227325    12B1u   11.227466  \n",
      "      13Ag    11.715075    13B1u   11.782295  \n",
      "\n",
      "    Final Occupation by Irrep:\n",
      "             Ag   B1g   B2g   B3g    Au   B1u   B2u   B3u \n",
      "    DOCC [     3,    0,    1,    1,    0,    3,    1,    1 ]\n",
      "\n",
      "  @RHF Final Energy:  -257.06376377267679\n",
      "\n",
      "   => Energetics <=\n",
      "\n",
      "    Nuclear Repulsion Energy =             17.6392403556666686\n",
      "    One-Electron Energy =                -400.4755384043806430\n",
      "    Two-Electron Energy =                 125.7725342760371490\n",
      "    Total Energy =                       -257.0637637726767935\n",
      "\n",
      "Computation Completed\n",
      "\n",
      "\n",
      "Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]\n",
      "\n",
      "Properties computed using the SCF density matrix\n",
      "\n",
      "  Nuclear Dipole Moment: [e a0]\n",
      "     X:     0.0000      Y:     0.0000      Z:     0.0000\n",
      "\n",
      "  Electronic Dipole Moment: [e a0]\n",
      "     X:     0.0000      Y:     0.0000      Z:     0.0000\n",
      "\n",
      "  Dipole Moment: [e a0]\n",
      "     X:     0.0000      Y:     0.0000      Z:     0.0000     Total:     0.0000\n",
      "\n",
      "  Dipole Moment: [D]\n",
      "     X:     0.0000      Y:     0.0000      Z:     0.0000     Total:     0.0000\n",
      "\n",
      "\n",
      "*** tstop() called on ariadne at Mon Dec  7 14:52:27 2020\n",
      "Module time:\n",
      "\tuser time   =       0.44 seconds =       0.01 minutes\n",
      "\tsystem time =       0.02 seconds =       0.00 minutes\n",
      "\ttotal time  =          1 seconds =       0.02 minutes\n",
      "Total time:\n",
      "\tuser time   =       0.44 seconds =       0.01 minutes\n",
      "\tsystem time =       0.02 seconds =       0.00 minutes\n",
      "\ttotal time  =          1 seconds =       0.02 minutes\n",
      " MINTS: Wrapper to libmints.\n",
      "   by Justin Turney\n",
      "\n",
      "   Calculation information:\n",
      "      Number of threads:                 1\n",
      "      Number of atoms:                   2\n",
      "      Number of AO shells:              20\n",
      "      Number of SO shells:              10\n",
      "      Number of primitives:             52\n",
      "      Number of atomic orbitals:        70\n",
      "      Number of basis functions:        60\n",
      "\n",
      "      Number of irreps:                  8\n",
      "      Integral cutoff                 0.00e+00\n",
      "      Number of functions per irrep: [  13    3    7    7    3   13    7    7 ]\n",
      "\n",
      " OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals\n",
      "         stored in file 35.\n",
      "\n",
      "      Computing two-electron integrals...done\n",
      "      Computed 206912 non-zero two-electron integrals.\n",
      "        Stored in file 33.\n",
      "\n",
      "\n",
      "*** tstart() called on ariadne\n",
      "*** at Mon Dec  7 14:52:27 2020\n",
      "\n",
      "\n",
      "\tWfn Parameters:\n",
      "\t--------------------\n",
      "\tWavefunction         = CCSD_T\n",
      "\tNumber of irreps     = 8\n",
      "\tNumber of MOs        = 60\n",
      "\tNumber of active MOs = 58\n",
      "\tAO-Basis             = NONE\n",
      "\tSemicanonical        = false\n",
      "\tReference            = RHF\n",
      "\tPrint Level          = 1\n",
      "\n",
      "\tIRREP\t# MOs\t# FZDC\t# DOCC\t# SOCC\t# VIRT\t# FZVR\n",
      "\t-----\t-----\t------\t------\t------\t------\t------\n",
      "\t Ag\t   13\t    1\t    2\t    0\t    10\t    0\n",
      "\t B1g\t   3\t    0\t    0\t    0\t    3\t    0\n",
      "\t B2g\t   7\t    0\t    1\t    0\t    6\t    0\n",
      "\t B3g\t   7\t    0\t    1\t    0\t    6\t    0\n",
      "\t Au\t   3\t    0\t    0\t    0\t    3\t    0\n",
      "\t B1u\t   13\t    1\t    2\t    0\t    10\t    0\n",
      "\t B2u\t   7\t    0\t    1\t    0\t    6\t    0\n",
      "\t B3u\t   7\t    0\t    1\t    0\t    6\t    0\n",
      "\tTransforming integrals...\n",
      "\tIWL integrals will be deleted.\n",
      "\t(OO|OO)...\n",
      "\tPresorting SO-basis two-electron integrals.\n",
      "\tSorting File: SO Ints (nn|nn) nbuckets = 1\n",
      "\tConstructing frozen core operators\n",
      "\tStarting first half-transformation.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\tSorting half-transformed integrals.\n",
      "\tFirst half integral transformation complete.\n",
      "\tStarting second half-transformation.\n",
      "\tTwo-electron integral transformation complete.\n",
      "\t(OO|OV)...\n",
      "\tStarting second half-transformation.\n",
      "\tTwo-electron integral transformation complete.\n",
      "\t(OO|VV)...\n",
      "\tStarting second half-transformation.\n",
      "\tTwo-electron integral transformation complete.\n",
      "\t(OV|OO)...\n",
      "\tStarting first half-transformation.\n",
      "\tSorting half-transformed integrals.\n",
      "\tFirst half integral transformation complete.\n",
      "\tStarting second half-transformation.\n",
      "\tTwo-electron integral transformation complete.\n",
      "\t(OV|OV)...\n",
      "\tStarting second half-transformation.\n",
      "\tTwo-electron integral transformation complete.\n",
      "\t(OV|VV)...\n",
      "\tStarting second half-transformation.\n",
      "\tTwo-electron integral transformation complete.\n",
      "\t(VV|OO)...\n",
      "\tStarting first half-transformation.\n",
      "\tSorting half-transformed integrals.\n",
      "\tFirst half integral transformation complete.\n",
      "\tStarting second half-transformation.\n",
      "\tTwo-electron integral transformation complete.\n",
      "\t(VV|OV)...\n",
      "\tStarting second half-transformation.\n",
      "\tTwo-electron integral transformation complete.\n",
      "\t(VV|VV)...\n",
      "\tStarting second half-transformation.\n",
      "\tTwo-electron integral transformation complete.\n",
      "\tFrozen core energy     =   -194.04920362080622\n",
      "\n",
      "\tSize of irrep 0 of <ab|cd> integrals:      0.131 (MW) /      1.048 (MB)\n",
      "\tSize of irrep 1 of <ab|cd> integrals:      0.070 (MW) /      0.558 (MB)\n",
      "\tSize of irrep 2 of <ab|cd> integrals:      0.097 (MW) /      0.779 (MB)\n",
      "\tSize of irrep 3 of <ab|cd> integrals:      0.097 (MW) /      0.779 (MB)\n",
      "\tSize of irrep 4 of <ab|cd> integrals:      0.070 (MW) /      0.558 (MB)\n",
      "\tSize of irrep 5 of <ab|cd> integrals:      0.131 (MW) /      1.048 (MB)\n",
      "\tSize of irrep 6 of <ab|cd> integrals:      0.097 (MW) /      0.779 (MB)\n",
      "\tSize of irrep 7 of <ab|cd> integrals:      0.097 (MW) /      0.779 (MB)\n",
      "\tTotal:                                     0.791 (MW) /      6.327 (MB)\n",
      "\n",
      "\tSize of irrep 0 of <ia|bc> integrals:      0.023 (MW) /      0.185 (MB)\n",
      "\tSize of irrep 1 of <ia|bc> integrals:      0.010 (MW) /      0.076 (MB)\n",
      "\tSize of irrep 2 of <ia|bc> integrals:      0.016 (MW) /      0.125 (MB)\n",
      "\tSize of irrep 3 of <ia|bc> integrals:      0.016 (MW) /      0.125 (MB)\n",
      "\tSize of irrep 4 of <ia|bc> integrals:      0.010 (MW) /      0.076 (MB)\n",
      "\tSize of irrep 5 of <ia|bc> integrals:      0.023 (MW) /      0.185 (MB)\n",
      "\tSize of irrep 6 of <ia|bc> integrals:      0.016 (MW) /      0.125 (MB)\n",
      "\tSize of irrep 7 of <ia|bc> integrals:      0.016 (MW) /      0.125 (MB)\n",
      "\tTotal:                                     0.128 (MW) /      1.022 (MB)\n",
      "\n",
      "\tSize of irrep 0 of tijab amplitudes:       0.004 (MW) /      0.035 (MB)\n",
      "\tSize of irrep 1 of tijab amplitudes:       0.001 (MW) /      0.008 (MB)\n",
      "\tSize of irrep 2 of tijab amplitudes:       0.002 (MW) /      0.020 (MB)\n",
      "\tSize of irrep 3 of tijab amplitudes:       0.002 (MW) /      0.020 (MB)\n",
      "\tSize of irrep 4 of tijab amplitudes:       0.001 (MW) /      0.008 (MB)\n",
      "\tSize of irrep 5 of tijab amplitudes:       0.004 (MW) /      0.035 (MB)\n",
      "\tSize of irrep 6 of tijab amplitudes:       0.002 (MW) /      0.020 (MB)\n",
      "\tSize of irrep 7 of tijab amplitudes:       0.002 (MW) /      0.020 (MB)\n",
      "\tTotal:                                     0.021 (MW) /      0.166 (MB)\n",
      "\n",
      "\tNuclear Rep. energy          =     17.63924035566667\n",
      "\tSCF energy                   =   -257.06376377267679\n",
      "\tOne-electron energy          =   -143.45381890400375\n",
      "\tTwo-electron energy          =     62.80001839646469\n",
      "\tReference energy             =   -257.06376377267861\n",
      "\n",
      "*** tstop() called on ariadne at Mon Dec  7 14:52:27 2020\n",
      "Module time:\n",
      "\tuser time   =       0.11 seconds =       0.00 minutes\n",
      "\tsystem time =       0.14 seconds =       0.00 minutes\n",
      "\ttotal time  =          0 seconds =       0.00 minutes\n",
      "Total time:\n",
      "\tuser time   =       0.69 seconds =       0.01 minutes\n",
      "\tsystem time =       0.16 seconds =       0.00 minutes\n",
      "\ttotal time  =          1 seconds =       0.02 minutes\n",
      "            **************************\n",
      "            *                        *\n",
      "            *        CCENERGY        *\n",
      "            *                        *\n",
      "            **************************\n",
      "\n",
      "    Nuclear Rep. energy (wfn)     =   17.639240355666669\n",
      "    SCF energy          (wfn)     = -257.063763772676793\n",
      "    Reference energy    (file100) = -257.063763772678612\n",
      "\n",
      "    Input parameters:\n",
      "    -----------------\n",
      "    Wave function   =     CCSD_T\n",
      "    Reference wfn   =     RHF\n",
      "    Brueckner       =     No\n",
      "    Memory (Mbytes) =     524.3\n",
      "    Maxiter         =     50\n",
      "    R_Convergence   =     1.0e-07\n",
      "    E_Convergence   =     1.0e-06\n",
      "    Restart         =     Yes\n",
      "    DIIS            =     Yes\n",
      "    AO Basis        =     NONE\n",
      "    ABCD            =     NEW\n",
      "    Cache Level     =     2\n",
      "    Cache Type      =     LOW\n",
      "    Print Level     =     1\n",
      "    Num. of threads =     1\n",
      "    # Amps to Print =     10\n",
      "    Print MP2 Amps? =     No\n",
      "    Analyze T2 Amps =     No\n",
      "    Print Pair Ener =     No\n",
      "    Local CC        =     No\n",
      "    SCS-MP2         =     False\n",
      "    SCSN-MP2        =     False\n",
      "    SCS-CCSD        =     False\n",
      "\n",
      "MP2 correlation energy -0.5287744135265803\n",
      "                Solving CC Amplitude Equations\n",
      "                ------------------------------\n",
      "  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag    D2Diag\n",
      "  ----     ---------------------    ---------   ----------  ----------  ----------   --------\n",
      "     0        -0.528774413526580    0.000e+00    0.000000    0.000000    0.000000    0.083645\n",
      "     1        -0.527156367464827    2.415e-02    0.004296    0.007669    0.007669    0.083999\n",
      "     2        -0.532184969905022    6.221e-03    0.004264    0.007474    0.007474    0.085729\n",
      "     3        -0.532850826597300    1.646e-03    0.004517    0.007972    0.007972    0.086147\n",
      "     4        -0.532791103403868    2.045e-04    0.004506    0.007942    0.007942    0.086175\n",
      "     5        -0.532803426587247    4.044e-05    0.004507    0.007947    0.007947    0.086183\n",
      "     6        -0.532804083193169    4.241e-06    0.004506    0.007945    0.007945    0.086183\n",
      "     7        -0.532804098972418    7.757e-07    0.004506    0.007945    0.007945    0.086183\n",
      "     8        -0.532804116544835    1.186e-07    0.004506    0.007945    0.007945    0.086183\n",
      "     9        -0.532804114307570    1.883e-08    0.004506    0.007945    0.007945    0.086183\n",
      "\n",
      "    Iterations converged.\n",
      "\n",
      "\n",
      "    Largest TIA Amplitudes:\n",
      "              1   0         0.0070169099\n",
      "              6  38        -0.0060940756\n",
      "              7  44        -0.0060940756\n",
      "              2  13        -0.0058201574\n",
      "              3  19        -0.0058201574\n",
      "              5  28         0.0049375963\n",
      "              2  15         0.0036950296\n",
      "              3  21         0.0036950296\n",
      "              6  40         0.0036938675\n",
      "              7  46         0.0036938675\n",
      "\n",
      "    Largest TIjAb Amplitudes:\n",
      "      5   5   0   0        -0.0191789929\n",
      "      1   1   0   0        -0.0189979144\n",
      "      2   2  44  44        -0.0181478236\n",
      "      3   3  38  38        -0.0181478236\n",
      "      6   6  38  38        -0.0181331571\n",
      "      7   7  44  44        -0.0181331571\n",
      "      2   7  13  44        -0.0180238385\n",
      "      3   6  19  38        -0.0180238385\n",
      "      6   3  38  19        -0.0180238385\n",
      "      7   2  44  13        -0.0180238385\n",
      "\n",
      "    SCF energy       (wfn)                    = -257.063763772676793\n",
      "    Reference energy (file100)                = -257.063763772678612\n",
      "\n",
      "    Opposite-spin MP2 correlation energy      =   -0.390098055161968\n",
      "    Same-spin MP2 correlation energy          =   -0.138676358364613\n",
      "    Singles MP2 correlation energy            =   -0.000000000000000\n",
      "    MP2 correlation energy                    =   -0.528774413526580\n",
      "      * MP2 total energy                      = -257.592538186205218\n",
      "\n",
      "    Opposite-spin CCSD correlation energy     =   -0.404999916264930\n",
      "    Same-spin CCSD correlation energy         =   -0.127804198042640\n",
      "    Singles CCSD correlation energy           =    0.000000000000000\n",
      "    CCSD correlation energy                   =   -0.532804114307570\n",
      "      * CCSD total energy                     = -257.596567886986179\n",
      "\n",
      "            **************************\n",
      "            *                        *\n",
      "            *        CCTRIPLES       *\n",
      "            *                        *\n",
      "            **************************\n",
      "\n",
      "\n",
      "    Wave function   =    CCSD_T\n",
      "    Reference wfn   =      RHF\n",
      "\n",
      "    Nuclear Rep. energy (wfn)                =   17.639240355666669\n",
      "    SCF energy          (wfn)                = -257.063763772676793\n",
      "    Reference energy    (file100)            = -257.063763772678612\n",
      "    CCSD energy         (file100)            =   -0.532804114307570\n",
      "    Total CCSD energy   (file100)            = -257.596567886986179\n",
      "\n",
      "    Number of ijk index combinations:              120\n",
      "    Memory available in words        :        65536000\n",
      "    ~Words needed per explicit thread:            4000\n",
      "    Number of threads for explicit ijk threading:    1\n",
      "\n",
      "    MKL num_threads set to 1 for explicit threading.\n",
      "\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "    (T) energy                                =   -0.008502587452393\r\n",
      "      * CCSD(T) total energy                  = -257.605070474438548\r\n",
      "\r\n"
     ]
    }
   ],
   "source": [
    "!python psiapi.py"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "source": [
    "## QCSchema\n",
    "\n",
    "* MolSSI format for Molecule, BasisSet, QC input and output\n",
    "* defined at https://molssi-qc-schema.readthedocs.io/en/latest/index.html\n",
    "* reference impl at https://github.com/MolSSI/QCElemental/tree/master/qcelemental/models\n",
    "* JSON, MessagePack, Python dict, QCSchema `AtomicInput`\n",
    "* can't do everything (e.g., not CC amplitudes return, autofragmentation, etc.)\n",
    "* run as:\n",
    "  * `> psi4 --qcschema qcschema.json`\n",
    "  * in python session, `import psi4`, `psi4.driver.schema_wrapper.run_qcschema(...)`\n",
    "  * in python session, `import qcengine as qcng`, `qcng.compute(...)`"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "outputs": [],
   "source": [
    "with open(\"qcschema.json\", \"w\") as fp:\n",
    "    fp.write('''{\n",
    " \"molecule\": {\n",
    "  \"symbols\": [\"Ne\", \"Ne\"],    \n",
    "  \"geometry\":\n",
    "    [0, 0, 0, 5.67, 0, 0]\n",
    " },\n",
    " \"driver\": \"energy\",\n",
    " \"model\": {\n",
    "  \"method\": \"ccsd(t)\",\n",
    "  \"basis\": \"cc-pvtz\"\n",
    " },\n",
    " \"keywords\": \n",
    "  {\"freeze_core\": \"True\"}\n",
    "}\n",
    "''')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'driver': 'energy',\n",
      " 'error': None,\n",
      " 'extras': {'qcvars': {'(T) CORRECTION ENERGY': -0.008502572044481458,\n",
      "                       'CC D1 DIAGNOSTIC': 0.007944513495760709,\n",
      "                       'CC D2 DIAGNOSTIC': 0.0861829004588327,\n",
      "                       'CC NEW D1 DIAGNOSTIC': 0.007944513495760709,\n",
      "                       'CC T1 DIAGNOSTIC': 0.004506067695692405,\n",
      "                       'CCSD CORRELATION ENERGY': -0.5328040054919352,\n",
      "                       'CCSD DOUBLES ENERGY': -0.5328040054919352,\n",
      "                       'CCSD ITERATIONS': 9.0,\n",
      "                       'CCSD OPPOSITE-SPIN CORRELATION ENERGY': -0.40499986213804795,\n",
      "                       'CCSD SAME-SPIN CORRELATION ENERGY': -0.12780414335388723,\n",
      "                       'CCSD SINGLES ENERGY': 0.0,\n",
      "                       'CCSD TOTAL ENERGY': -257.5965678841586,\n",
      "                       'CCSD(T) CORRELATION ENERGY': -0.5413065775364166,\n",
      "                       'CCSD(T) TOTAL ENERGY': -257.6050704562031,\n",
      "                       'CURRENT CORRELATION ENERGY': -0.5413065775364166,\n",
      "                       'CURRENT DIPOLE': [0.0, 0.0, 0.0],\n",
      "                       'CURRENT DIPOLE X': 0.0,\n",
      "                       'CURRENT DIPOLE Y': 0.0,\n",
      "                       'CURRENT DIPOLE Z': 0.0,\n",
      "                       'CURRENT ENERGY': -257.6050704562031,\n",
      "                       'CURRENT REFERENCE ENERGY': -257.06376387866476,\n",
      "                       'HF TOTAL ENERGY': -257.06376387866476,\n",
      "                       'LCCSD (+LMP2) TOTAL ENERGY': -257.5965678841586,\n",
      "                       'MP2 CORRELATION ENERGY': -0.5287742872366086,\n",
      "                       'MP2 DOUBLES ENERGY': -0.5287742872366086,\n",
      "                       'MP2 OPPOSITE-SPIN CORRELATION ENERGY': -0.39009798734177004,\n",
      "                       'MP2 SAME-SPIN CORRELATION ENERGY': -0.13867629989483854,\n",
      "                       'MP2 SINGLES ENERGY': -4.190517447686164e-29,\n",
      "                       'MP2 TOTAL ENERGY': -257.5925381659033,\n",
      "                       'NUCLEAR REPULSION ENERGY': 17.63668430335097,\n",
      "                       'ONE-ELECTRON ENERGY': -400.4704257584831,\n",
      "                       'PCM POLARIZATION ENERGY': 0.0,\n",
      "                       'PE ENERGY': 0.0,\n",
      "                       'SCF DIPOLE': [0.0, 0.0, 0.0],\n",
      "                       'SCF DIPOLE X': 0.0,\n",
      "                       'SCF DIPOLE Y': 0.0,\n",
      "                       'SCF DIPOLE Z': 0.0,\n",
      "                       'SCF ITERATION ENERGY': -257.06376387866476,\n",
      "                       'SCF ITERATIONS': 6.0,\n",
      "                       'SCF TOTAL ENERGY': -257.06376387866476,\n",
      "                       'TWO-ELECTRON ENERGY': 125.76997757646734}},\n",
      " 'id': None,\n",
      " 'keywords': {'freeze_core': 'True'},\n",
      " 'model': {'basis': 'cc-pvtz', 'method': 'ccsd(t)'},\n",
      " 'molecule': {'fix_com': False,\n",
      "              'fix_orientation': False,\n",
      "              'geometry': [-2.835,\n",
      "                           -4.3398420944784324e-17,\n",
      "                           0.0,\n",
      "                           2.835,\n",
      "                           4.3398420944784324e-17,\n",
      "                           0.0],\n",
      "              'molecular_charge': 0.0,\n",
      "              'molecular_multiplicity': 1,\n",
      "              'name': 'Ne2',\n",
      "              'provenance': {'creator': 'QCElemental',\n",
      "                             'routine': 'qcelemental.molparse.from_schema',\n",
      "                             'version': 'v0.16.0'},\n",
      "              'schema_name': 'qcschema_molecule',\n",
      "              'schema_version': 2,\n",
      "              'symbols': ['Ne', 'Ne'],\n",
      "              'validated': True},\n",
      " 'properties': {'calcinfo_nalpha': 10,\n",
      "                'calcinfo_natom': 2,\n",
      "                'calcinfo_nbasis': 60,\n",
      "                'calcinfo_nbeta': 10,\n",
      "                'calcinfo_nmo': 60,\n",
      "                'ccsd_correlation_energy': -0.5328040054919352,\n",
      "                'ccsd_dipole_moment': None,\n",
      "                'ccsd_doubles_energy': -0.5328040054919352,\n",
      "                'ccsd_iterations': 9,\n",
      "                'ccsd_opposite_spin_correlation_energy': -0.40499986213804795,\n",
      "                'ccsd_prt_pr_correlation_energy': -0.5413065775364166,\n",
      "                'ccsd_prt_pr_dipole_moment': None,\n",
      "                'ccsd_prt_pr_total_energy': -257.6050704562031,\n",
      "                'ccsd_same_spin_correlation_energy': -0.12780414335388723,\n",
      "                'ccsd_singles_energy': 0.0,\n",
      "                'ccsd_total_energy': -257.5965678841586,\n",
      "                'mp2_correlation_energy': -0.5287742872366086,\n",
      "                'mp2_dipole_moment': None,\n",
      "                'mp2_doubles_energy': -0.5287742872366086,\n",
      "                'mp2_opposite_spin_correlation_energy': -0.39009798734177004,\n",
      "                'mp2_same_spin_correlation_energy': -0.13867629989483854,\n",
      "                'mp2_singles_energy': -4.190517447686164e-29,\n",
      "                'mp2_total_energy': -257.5925381659033,\n",
      "                'nuclear_repulsion_energy': 17.63668430335097,\n",
      "                'return_energy': -257.6050704562031,\n",
      "                'scf_dipole_moment': [0.0, 0.0, 0.0],\n",
      "                'scf_iterations': 6,\n",
      "                'scf_one_electron_energy': -400.4704257584831,\n",
      "                'scf_total_energy': -257.06376387866476,\n",
      "                'scf_two_electron_energy': 125.76997757646734},\n",
      " 'protocols': {},\n",
      " 'provenance': {'creator': 'Psi4',\n",
      "                'routine': 'psi4.schema_runner.run_qcschema',\n",
      "                'version': '1.4a2.dev1023'},\n",
      " 'return_result': -257.6050704562031,\n",
      " 'schema_name': 'qcschema_output',\n",
      " 'schema_version': 1,\n",
      " 'stderr': None,\n",
      " 'stdout': '\\n'\n",
      "           '    '\n",
      "           '-----------------------------------------------------------------------\\n'\n",
      "           '          Psi4: An Open-Source Ab Initio Electronic Structure '\n",
      "           'Package\\n'\n",
      "           '                               Psi4 1.4a2.dev1023 \\n'\n",
      "           '\\n'\n",
      "           '                         Git: Rev {master} 7d35d14 \\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '    D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,\\n'\n",
      "           '    M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di '\n",
      "           'Remigio,\\n'\n",
      "           '    A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. '\n",
      "           'Scheurer,\\n'\n",
      "           '    R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. '\n",
      "           'Sirianni,\\n'\n",
      "           \"    J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,\\n\"\n",
      "           '    B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. '\n",
      "           'Sokolov,\\n'\n",
      "           '    K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,\\n'\n",
      "           '    F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. '\n",
      "           'Sherrill,\\n'\n",
      "           '    J. Chem. Phys. 152(18) 184108 (2020). '\n",
      "           'https://doi.org/10.1063/5.0006002\\n'\n",
      "           '\\n'\n",
      "           '                            Additional Code Authors\\n'\n",
      "           '    E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,\\n'\n",
      "           '    J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, '\n",
      "           'X. Wang,\\n'\n",
      "           '    P. Verma, and M. H. Lechner\\n'\n",
      "           '\\n'\n",
      "           '             Previous Authors, Complete List of Code '\n",
      "           'Contributors,\\n'\n",
      "           '                       and Citations for Specific Modules\\n'\n",
      "           '    https://github.com/psi4/psi4/blob/master/codemeta.json\\n'\n",
      "           '    https://github.com/psi4/psi4/graphs/contributors\\n'\n",
      "           '    '\n",
      "           'http://psicode.org/psi4manual/master/introduction.html#citing-psifour\\n'\n",
      "           '\\n'\n",
      "           '    '\n",
      "           '-----------------------------------------------------------------------\\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '    Psi4 started on: Monday, 07 December 2020 02:52PM\\n'\n",
      "           '\\n'\n",
      "           '    Process ID: 46077\\n'\n",
      "           '    Host:       ariadne\\n'\n",
      "           '    PSIDATADIR: '\n",
      "           '/Users/loriab/linux/miniconda3/envs/qca2/share/psi4\\n'\n",
      "           '    Memory:     500.0 MiB\\n'\n",
      "           '    Threads:    1\\n'\n",
      "           '    \\n'\n",
      "           '  ==> Input QCSchema <==\\n'\n",
      "           '\\n'\n",
      "           '--------------------------------------------------------------------------\\n'\n",
      "           \"{'driver': 'energy',\\n\"\n",
      "           \" 'extras': {},\\n\"\n",
      "           \" 'id': None,\\n\"\n",
      "           \" 'keywords': {'freeze_core': 'True'},\\n\"\n",
      "           \" 'model': {'basis': 'cc-pvtz', 'method': 'ccsd(t)'},\\n\"\n",
      "           \" 'molecule': {'fix_com': False,\\n\"\n",
      "           \"              'fix_orientation': False,\\n\"\n",
      "           \"              'geometry': [0.0, 0.0, 0.0, 5.67, 0.0, 0.0],\\n\"\n",
      "           \"              'molecular_charge': 0.0,\\n\"\n",
      "           \"              'molecular_multiplicity': 1,\\n\"\n",
      "           \"              'name': 'Ne2',\\n\"\n",
      "           \"              'provenance': {'creator': 'QCElemental',\\n\"\n",
      "           \"                             'routine': \"\n",
      "           \"'qcelemental.molparse.from_schema',\\n\"\n",
      "           \"                             'version': 'v0.16.0'},\\n\"\n",
      "           \"              'schema_name': 'qcschema_molecule',\\n\"\n",
      "           \"              'schema_version': 2,\\n\"\n",
      "           \"              'symbols': ['Ne', 'Ne'],\\n\"\n",
      "           \"              'validated': True},\\n\"\n",
      "           \" 'protocols': {},\\n\"\n",
      "           \" 'provenance': {'creator': 'QCElemental', 'routine': \"\n",
      "           \"'qcelemental.models.results', 'version': 'v0.16.0'},\\n\"\n",
      "           \" 'schema_name': 'qcschema_input',\\n\"\n",
      "           \" 'schema_version': 1}\\n\"\n",
      "           '--------------------------------------------------------------------------\\n'\n",
      "           '\\n'\n",
      "           'Scratch directory: /tmp/\\n'\n",
      "           '\\n'\n",
      "           '*** tstart() called on ariadne\\n'\n",
      "           '*** at Mon Dec  7 14:52:29 2020\\n'\n",
      "           '\\n'\n",
      "           '   => Loading Basis Set <=\\n'\n",
      "           '\\n'\n",
      "           '    Name: CC-PVTZ\\n'\n",
      "           '    Role: ORBITAL\\n'\n",
      "           '    Keyword: BASIS\\n'\n",
      "           '    atoms 1-2 entry NE         line   338 file '\n",
      "           '/Users/loriab/linux/miniconda3/envs/qca2/share/psi4/basis/cc-pvtz.gbs \\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '         '\n",
      "           '---------------------------------------------------------\\n'\n",
      "           '                                   SCF\\n'\n",
      "           '               by Justin Turney, Rob Parrish, Andy Simmonett\\n'\n",
      "           '                          and Daniel G. A. Smith\\n'\n",
      "           '                              RHF Reference\\n'\n",
      "           '                        1 Threads,    500 MiB Core\\n'\n",
      "           '         '\n",
      "           '---------------------------------------------------------\\n'\n",
      "           '\\n'\n",
      "           '  ==> Geometry <==\\n'\n",
      "           '\\n'\n",
      "           '    Molecular point group: d2h\\n'\n",
      "           '    Full point group: D_inf_h\\n'\n",
      "           '\\n'\n",
      "           '    Geometry (in Bohr), charge = 0, multiplicity = 1:\\n'\n",
      "           '\\n'\n",
      "           '       Center              X                  Y                   '\n",
      "           'Z               Mass       \\n'\n",
      "           '    ------------   -----------------  -----------------  '\n",
      "           '-----------------  -----------------\\n'\n",
      "           '         NE          -2.835000000000    -0.000000000000     '\n",
      "           '0.000000000000    19.992440176200\\n'\n",
      "           '         NE           2.835000000000     0.000000000000     '\n",
      "           '0.000000000000    19.992440176200\\n'\n",
      "           '\\n'\n",
      "           '  Running in d2h symmetry.\\n'\n",
      "           '\\n'\n",
      "           '  Rotational constants: A = ************  B =      0.18732  C '\n",
      "           '=      0.18732 [cm^-1]\\n'\n",
      "           '  Rotational constants: A = ************  B =   5615.81777  C =   '\n",
      "           '5615.81777 [MHz]\\n'\n",
      "           '  Nuclear repulsion =   17.636684303350972\\n'\n",
      "           '\\n'\n",
      "           '  Charge       = 0\\n'\n",
      "           '  Multiplicity = 1\\n'\n",
      "           '  Electrons    = 20\\n'\n",
      "           '  Nalpha       = 10\\n'\n",
      "           '  Nbeta        = 10\\n'\n",
      "           '\\n'\n",
      "           '  ==> Algorithm <==\\n'\n",
      "           '\\n'\n",
      "           '  SCF Algorithm Type is PK.\\n'\n",
      "           '  DIIS enabled.\\n'\n",
      "           '  MOM disabled.\\n'\n",
      "           '  Fractional occupation disabled.\\n'\n",
      "           '  Guess Type is SAD.\\n'\n",
      "           '  Energy threshold   = 1.00e-08\\n'\n",
      "           '  Density threshold  = 1.00e-08\\n'\n",
      "           '  Integral threshold = 0.00e+00\\n'\n",
      "           '\\n'\n",
      "           '  ==> Primary Basis <==\\n'\n",
      "           '\\n'\n",
      "           '  Basis Set: CC-PVTZ\\n'\n",
      "           '    Blend: CC-PVTZ\\n'\n",
      "           '    Number of shells: 20\\n'\n",
      "           '    Number of basis function: 60\\n'\n",
      "           '    Number of Cartesian functions: 70\\n'\n",
      "           '    Spherical Harmonics?: true\\n'\n",
      "           '    Max angular momentum: 3\\n'\n",
      "           '\\n'\n",
      "           '  ==> Integral Setup <==\\n'\n",
      "           '\\n'\n",
      "           '  Using in-core PK algorithm.\\n'\n",
      "           '   Calculation information:\\n'\n",
      "           '      Number of atoms:                   2\\n'\n",
      "           '      Number of AO shells:              20\\n'\n",
      "           '      Number of primitives:             52\\n'\n",
      "           '      Number of atomic orbitals:        70\\n'\n",
      "           '      Number of basis functions:        60\\n'\n",
      "           '\\n'\n",
      "           '      Integral cutoff                 1.00e-12\\n'\n",
      "           '      Number of threads:                 1\\n'\n",
      "           '\\n'\n",
      "           '  Performing in-core PK\\n'\n",
      "           '  Using 3350730 doubles for integral storage.\\n'\n",
      "           '  We computed 15616 shell quartets total.\\n'\n",
      "           '  Whereas there are 22155 unique shell quartets.\\n'\n",
      "           '\\n'\n",
      "           '  ==> DiskJK: Disk-Based J/K Matrices <==\\n'\n",
      "           '\\n'\n",
      "           '    J tasked:                  Yes\\n'\n",
      "           '    K tasked:                  Yes\\n'\n",
      "           '    wK tasked:                  No\\n'\n",
      "           '    Memory [MiB]:              375\\n'\n",
      "           '    Schwarz Cutoff:          1E-12\\n'\n",
      "           '\\n'\n",
      "           '    OpenMP threads:              1\\n'\n",
      "           '\\n'\n",
      "           '  Minimum eigenvalue in the overlap matrix is 4.2424163253E-02.\\n'\n",
      "           '  Reciprocal condition number of the overlap matrix is '\n",
      "           '1.9143047658E-02.\\n'\n",
      "           '    Using symmetric orthogonalization.\\n'\n",
      "           '\\n'\n",
      "           '  ==> Pre-Iterations <==\\n'\n",
      "           '\\n'\n",
      "           '  SCF Guess: Superposition of Atomic Densities via on-the-fly '\n",
      "           'atomic UHF (no occupation information).\\n'\n",
      "           '\\n'\n",
      "           '   -------------------------\\n'\n",
      "           '    Irrep   Nso     Nmo    \\n'\n",
      "           '   -------------------------\\n'\n",
      "           '     Ag        13      13 \\n'\n",
      "           '     B1g        7       7 \\n'\n",
      "           '     B2g        7       7 \\n'\n",
      "           '     B3g        3       3 \\n'\n",
      "           '     Au         3       3 \\n'\n",
      "           '     B1u        7       7 \\n'\n",
      "           '     B2u        7       7 \\n'\n",
      "           '     B3u       13      13 \\n'\n",
      "           '   -------------------------\\n'\n",
      "           '    Total      60      60\\n'\n",
      "           '   -------------------------\\n'\n",
      "           '\\n'\n",
      "           '  ==> Iterations <==\\n'\n",
      "           '\\n'\n",
      "           '                        Total Energy        Delta E     RMS '\n",
      "           '|[F,P]|\\n'\n",
      "           '\\n'\n",
      "           '   @RHF iter SAD:  -257.06378466658015   -2.57064e+02   '\n",
      "           '0.00000e+00 \\n'\n",
      "           '   @RHF iter   1:  -257.06376191545957    2.27511e-05   '\n",
      "           '1.11851e-04 DIIS\\n'\n",
      "           '   @RHF iter   2:  -257.06376366255847   -1.74710e-06   '\n",
      "           '4.64373e-05 DIIS\\n'\n",
      "           '   @RHF iter   3:  -257.06376387474029   -2.12182e-07   '\n",
      "           '5.22096e-06 DIIS\\n'\n",
      "           '   @RHF iter   4:  -257.06376387864600   -3.90571e-09   '\n",
      "           '2.28196e-07 DIIS\\n'\n",
      "           '   @RHF iter   5:  -257.06376387866413   -1.81331e-11   '\n",
      "           '4.18929e-08 DIIS\\n'\n",
      "           '   @RHF iter   6:  -257.06376387866476   -6.25278e-13   '\n",
      "           '2.12315e-09 DIIS\\n'\n",
      "           '  Energy and wave function converged.\\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '  ==> Post-Iterations <==\\n'\n",
      "           '\\n'\n",
      "           '    Orbital Energies [Eh]\\n'\n",
      "           '    ---------------------\\n'\n",
      "           '\\n'\n",
      "           '    Doubly '\n",
      "           'Occupied:                                                      \\n'\n",
      "           '\\n'\n",
      "           '       1B3u  -32.769173     1Ag   -32.769171     2Ag    '\n",
      "           '-1.927511  \\n'\n",
      "           '       2B3u   -1.926726     3Ag    -0.849859     1B2u   '\n",
      "           '-0.845995  \\n'\n",
      "           '       1B1u   -0.845995     1B1g   -0.844916     1B2g   '\n",
      "           '-0.844916  \\n'\n",
      "           '       3B3u   -0.840973  \\n'\n",
      "           '\\n'\n",
      "           '    '\n",
      "           'Virtual:                                                              \\n'\n",
      "           '\\n'\n",
      "           '       4Ag     1.004699     2B1u    1.085922     2B2u    '\n",
      "           '1.085922  \\n'\n",
      "           '       2B2g    1.111946     2B1g    1.111946     4B3u    '\n",
      "           '1.192218  \\n'\n",
      "           '       5Ag     1.406048     5B3u    1.446876     3B2u    '\n",
      "           '2.814171  \\n'\n",
      "           '       3B1u    2.814171     6Ag     2.814188     1B3g    '\n",
      "           '2.814188  \\n'\n",
      "           '       1Au     2.814191     6B3u    2.814191     3B1g    '\n",
      "           '2.814235  \\n'\n",
      "           '       3B2g    2.814235     7Ag     2.814273     7B3u    '\n",
      "           '2.814872  \\n'\n",
      "           '       8Ag     6.093121     4B2u    6.146930     4B1u    '\n",
      "           '6.146930  \\n'\n",
      "           '       4B1g    6.164925     4B2g    6.164925     8B3u    '\n",
      "           '6.234620  \\n'\n",
      "           '       5B2u    9.647327     5B1u    9.647327     5B2g    '\n",
      "           '9.647327  \\n'\n",
      "           '       5B1g    9.647327     2Au     9.647328     9B3u    '\n",
      "           '9.647328  \\n'\n",
      "           '       2B3g    9.647328     9Ag     9.647328     6B1g    '\n",
      "           '9.647332  \\n'\n",
      "           '       6B2g    9.647332     6B1u    9.647332     6B2u    '\n",
      "           '9.647332  \\n'\n",
      "           '      10Ag     9.647334    10B3u    9.647338     7B2u   '\n",
      "           '11.227261  \\n'\n",
      "           '       7B1u   11.227261    11Ag    11.227268     3B3g   '\n",
      "           '11.227268  \\n'\n",
      "           '       3Au    11.227268    11B3u   11.227268     7B1g   '\n",
      "           '11.227272  \\n'\n",
      "           '       7B2g   11.227272    12Ag    11.227324    12B3u   '\n",
      "           '11.227465  \\n'\n",
      "           '      13Ag    11.715115    13B3u   11.782233  \\n'\n",
      "           '\\n'\n",
      "           '    Final Occupation by Irrep:\\n'\n",
      "           '             Ag   B1g   B2g   B3g    Au   B1u   B2u   B3u \\n'\n",
      "           '    DOCC [     3,    1,    1,    0,    0,    1,    1,    3 ]\\n'\n",
      "           '\\n'\n",
      "           '  @RHF Final Energy:  -257.06376387866476\\n'\n",
      "           '\\n'\n",
      "           '   => Energetics <=\\n'\n",
      "           '\\n'\n",
      "           '    Nuclear Repulsion Energy =             17.6366843033509717\\n'\n",
      "           '    One-Electron Energy =                -400.4704257584830884\\n'\n",
      "           '    Two-Electron Energy =                 125.7699775764673404\\n'\n",
      "           '    Total Energy =                       -257.0637638786647585\\n'\n",
      "           '\\n'\n",
      "           'Computation Completed\\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           'Properties will be evaluated at   0.000000,   0.000000,   0.000000 '\n",
      "           '[a0]\\n'\n",
      "           '\\n'\n",
      "           'Properties computed using the SCF density matrix\\n'\n",
      "           '\\n'\n",
      "           '  Nuclear Dipole Moment: [e a0]\\n'\n",
      "           '     X:     0.0000      Y:     0.0000      Z:     0.0000\\n'\n",
      "           '\\n'\n",
      "           '  Electronic Dipole Moment: [e a0]\\n'\n",
      "           '     X:     0.0000      Y:     0.0000      Z:     0.0000\\n'\n",
      "           '\\n'\n",
      "           '  Dipole Moment: [e a0]\\n'\n",
      "           '     X:     0.0000      Y:     0.0000      Z:     0.0000     '\n",
      "           'Total:     0.0000\\n'\n",
      "           '\\n'\n",
      "           '  Dipole Moment: [D]\\n'\n",
      "           '     X:     0.0000      Y:     0.0000      Z:     0.0000     '\n",
      "           'Total:     0.0000\\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '*** tstop() called on ariadne at Mon Dec  7 14:52:29 2020\\n'\n",
      "           'Module time:\\n'\n",
      "           '\\tuser time   =       0.43 seconds =       0.01 minutes\\n'\n",
      "           '\\tsystem time =       0.02 seconds =       0.00 minutes\\n'\n",
      "           '\\ttotal time  =          0 seconds =       0.00 minutes\\n'\n",
      "           'Total time:\\n'\n",
      "           '\\tuser time   =       0.43 seconds =       0.01 minutes\\n'\n",
      "           '\\tsystem time =       0.02 seconds =       0.00 minutes\\n'\n",
      "           '\\ttotal time  =          0 seconds =       0.00 minutes\\n'\n",
      "           ' MINTS: Wrapper to libmints.\\n'\n",
      "           '   by Justin Turney\\n'\n",
      "           '\\n'\n",
      "           '   Calculation information:\\n'\n",
      "           '      Number of threads:                 1\\n'\n",
      "           '      Number of atoms:                   2\\n'\n",
      "           '      Number of AO shells:              20\\n'\n",
      "           '      Number of SO shells:              10\\n'\n",
      "           '      Number of primitives:             52\\n'\n",
      "           '      Number of atomic orbitals:        70\\n'\n",
      "           '      Number of basis functions:        60\\n'\n",
      "           '\\n'\n",
      "           '      Number of irreps:                  8\\n'\n",
      "           '      Integral cutoff                 0.00e+00\\n'\n",
      "           '      Number of functions per irrep: [  13    7    7    3    3    '\n",
      "           '7    7   13 ]\\n'\n",
      "           '\\n'\n",
      "           ' OEINTS: Overlap, kinetic, potential, dipole, and quadrupole '\n",
      "           'integrals\\n'\n",
      "           '         stored in file 35.\\n'\n",
      "           '\\n'\n",
      "           '      Computing two-electron integrals...done\\n'\n",
      "           '      Computed 217149 non-zero two-electron integrals.\\n'\n",
      "           '        Stored in file 33.\\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '*** tstart() called on ariadne\\n'\n",
      "           '*** at Mon Dec  7 14:52:29 2020\\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '\\tWfn Parameters:\\n'\n",
      "           '\\t--------------------\\n'\n",
      "           '\\tWavefunction         = CCSD_T\\n'\n",
      "           '\\tNumber of irreps     = 8\\n'\n",
      "           '\\tNumber of MOs        = 60\\n'\n",
      "           '\\tNumber of active MOs = 58\\n'\n",
      "           '\\tAO-Basis             = NONE\\n'\n",
      "           '\\tSemicanonical        = false\\n'\n",
      "           '\\tReference            = RHF\\n'\n",
      "           '\\tPrint Level          = 1\\n'\n",
      "           '\\n'\n",
      "           '\\tIRREP\\t# MOs\\t# FZDC\\t# DOCC\\t# SOCC\\t# VIRT\\t# FZVR\\n'\n",
      "           '\\t-----\\t-----\\t------\\t------\\t------\\t------\\t------\\n'\n",
      "           '\\t Ag\\t   13\\t    1\\t    2\\t    0\\t    10\\t    0\\n'\n",
      "           '\\t B1g\\t   7\\t    0\\t    1\\t    0\\t    6\\t    0\\n'\n",
      "           '\\t B2g\\t   7\\t    0\\t    1\\t    0\\t    6\\t    0\\n'\n",
      "           '\\t B3g\\t   3\\t    0\\t    0\\t    0\\t    3\\t    0\\n'\n",
      "           '\\t Au\\t   3\\t    0\\t    0\\t    0\\t    3\\t    0\\n'\n",
      "           '\\t B1u\\t   7\\t    0\\t    1\\t    0\\t    6\\t    0\\n'\n",
      "           '\\t B2u\\t   7\\t    0\\t    1\\t    0\\t    6\\t    0\\n'\n",
      "           '\\t B3u\\t   13\\t    1\\t    2\\t    0\\t    10\\t    0\\n'\n",
      "           '\\tTransforming integrals...\\n'\n",
      "           '\\tIWL integrals will be deleted.\\n'\n",
      "           '\\t(OO|OO)...\\n'\n",
      "           '\\tPresorting SO-basis two-electron integrals.\\n'\n",
      "           '\\tSorting File: SO Ints (nn|nn) nbuckets = 1\\n'\n",
      "           '\\tConstructing frozen core operators\\n'\n",
      "           '\\tStarting first half-transformation.\\n'\n",
      "           '\\tSorting half-transformed integrals.\\n'\n",
      "           '\\tFirst half integral transformation complete.\\n'\n",
      "           '\\tStarting second half-transformation.\\n'\n",
      "           '\\tTwo-electron integral transformation complete.\\n'\n",
      "           '\\t(OO|OV)...\\n'\n",
      "           '\\tStarting second half-transformation.\\n'\n",
      "           '\\tTwo-electron integral transformation complete.\\n'\n",
      "           '\\t(OO|VV)...\\n'\n",
      "           '\\tStarting second half-transformation.\\n'\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "           '\\tTwo-electron integral transformation complete.\\n'\n",
      "           '\\t(OV|OO)...\\n'\n",
      "           '\\tStarting first half-transformation.\\n'\n",
      "           '\\tSorting half-transformed integrals.\\n'\n",
      "           '\\tFirst half integral transformation complete.\\n'\n",
      "           '\\tStarting second half-transformation.\\n'\n",
      "           '\\tTwo-electron integral transformation complete.\\n'\n",
      "           '\\t(OV|OV)...\\n'\n",
      "           '\\tStarting second half-transformation.\\n'\n",
      "           '\\tTwo-electron integral transformation complete.\\n'\n",
      "           '\\t(OV|VV)...\\n'\n",
      "           '\\tStarting second half-transformation.\\n'\n",
      "           '\\tTwo-electron integral transformation complete.\\n'\n",
      "           '\\t(VV|OO)...\\n'\n",
      "           '\\tStarting first half-transformation.\\n'\n",
      "           '\\tSorting half-transformed integrals.\\n'\n",
      "           '\\tFirst half integral transformation complete.\\n'\n",
      "           '\\tStarting second half-transformation.\\n'\n",
      "           '\\tTwo-electron integral transformation complete.\\n'\n",
      "           '\\t(VV|OV)...\\n'\n",
      "           '\\tStarting second half-transformation.\\n'\n",
      "           '\\tTwo-electron integral transformation complete.\\n'\n",
      "           '\\t(VV|VV)...\\n'\n",
      "           '\\tStarting second half-transformation.\\n'\n",
      "           '\\tTwo-electron integral transformation complete.\\n'\n",
      "           '\\tFrozen core energy     =   -194.04828344206715\\n'\n",
      "           '\\n'\n",
      "           '\\tSize of irrep 0 of <ab|cd> integrals:      0.131 (MW) /      '\n",
      "           '1.048 (MB)\\n'\n",
      "           '\\tSize of irrep 1 of <ab|cd> integrals:      0.097 (MW) /      '\n",
      "           '0.779 (MB)\\n'\n",
      "           '\\tSize of irrep 2 of <ab|cd> integrals:      0.097 (MW) /      '\n",
      "           '0.779 (MB)\\n'\n",
      "           '\\tSize of irrep 3 of <ab|cd> integrals:      0.070 (MW) /      '\n",
      "           '0.558 (MB)\\n'\n",
      "           '\\tSize of irrep 4 of <ab|cd> integrals:      0.070 (MW) /      '\n",
      "           '0.558 (MB)\\n'\n",
      "           '\\tSize of irrep 5 of <ab|cd> integrals:      0.097 (MW) /      '\n",
      "           '0.779 (MB)\\n'\n",
      "           '\\tSize of irrep 6 of <ab|cd> integrals:      0.097 (MW) /      '\n",
      "           '0.779 (MB)\\n'\n",
      "           '\\tSize of irrep 7 of <ab|cd> integrals:      0.131 (MW) /      '\n",
      "           '1.048 (MB)\\n'\n",
      "           '\\tTotal:                                     0.791 (MW) /      '\n",
      "           '6.327 (MB)\\n'\n",
      "           '\\n'\n",
      "           '\\tSize of irrep 0 of <ia|bc> integrals:      0.023 (MW) /      '\n",
      "           '0.185 (MB)\\n'\n",
      "           '\\tSize of irrep 1 of <ia|bc> integrals:      0.016 (MW) /      '\n",
      "           '0.125 (MB)\\n'\n",
      "           '\\tSize of irrep 2 of <ia|bc> integrals:      0.016 (MW) /      '\n",
      "           '0.125 (MB)\\n'\n",
      "           '\\tSize of irrep 3 of <ia|bc> integrals:      0.010 (MW) /      '\n",
      "           '0.076 (MB)\\n'\n",
      "           '\\tSize of irrep 4 of <ia|bc> integrals:      0.010 (MW) /      '\n",
      "           '0.076 (MB)\\n'\n",
      "           '\\tSize of irrep 5 of <ia|bc> integrals:      0.016 (MW) /      '\n",
      "           '0.125 (MB)\\n'\n",
      "           '\\tSize of irrep 6 of <ia|bc> integrals:      0.016 (MW) /      '\n",
      "           '0.125 (MB)\\n'\n",
      "           '\\tSize of irrep 7 of <ia|bc> integrals:      0.023 (MW) /      '\n",
      "           '0.185 (MB)\\n'\n",
      "           '\\tTotal:                                     0.128 (MW) /      '\n",
      "           '1.022 (MB)\\n'\n",
      "           '\\n'\n",
      "           '\\tSize of irrep 0 of tijab amplitudes:       0.004 (MW) /      '\n",
      "           '0.035 (MB)\\n'\n",
      "           '\\tSize of irrep 1 of tijab amplitudes:       0.002 (MW) /      '\n",
      "           '0.020 (MB)\\n'\n",
      "           '\\tSize of irrep 2 of tijab amplitudes:       0.002 (MW) /      '\n",
      "           '0.020 (MB)\\n'\n",
      "           '\\tSize of irrep 3 of tijab amplitudes:       0.001 (MW) /      '\n",
      "           '0.008 (MB)\\n'\n",
      "           '\\tSize of irrep 4 of tijab amplitudes:       0.001 (MW) /      '\n",
      "           '0.008 (MB)\\n'\n",
      "           '\\tSize of irrep 5 of tijab amplitudes:       0.002 (MW) /      '\n",
      "           '0.020 (MB)\\n'\n",
      "           '\\tSize of irrep 6 of tijab amplitudes:       0.002 (MW) /      '\n",
      "           '0.020 (MB)\\n'\n",
      "           '\\tSize of irrep 7 of tijab amplitudes:       0.004 (MW) /      '\n",
      "           '0.035 (MB)\\n'\n",
      "           '\\tTotal:                                     0.021 (MW) /      '\n",
      "           '0.166 (MB)\\n'\n",
      "           '\\n'\n",
      "           '\\tNuclear Rep. energy          =     17.63668430335097\\n'\n",
      "           '\\tSCF energy                   =   -257.06376387866476\\n'\n",
      "           '\\tOne-electron energy          =   -143.45054682020026\\n'\n",
      "           '\\tTwo-electron energy          =     62.79838208024972\\n'\n",
      "           '\\tReference energy             =   -257.06376387866669\\n'\n",
      "           '\\n'\n",
      "           '*** tstop() called on ariadne at Mon Dec  7 14:52:29 2020\\n'\n",
      "           'Module time:\\n'\n",
      "           '\\tuser time   =       0.12 seconds =       0.00 minutes\\n'\n",
      "           '\\tsystem time =       0.15 seconds =       0.00 minutes\\n'\n",
      "           '\\ttotal time  =          0 seconds =       0.00 minutes\\n'\n",
      "           'Total time:\\n'\n",
      "           '\\tuser time   =       0.69 seconds =       0.01 minutes\\n'\n",
      "           '\\tsystem time =       0.17 seconds =       0.00 minutes\\n'\n",
      "           '\\ttotal time  =          0 seconds =       0.00 minutes\\n'\n",
      "           '            **************************\\n'\n",
      "           '            *                        *\\n'\n",
      "           '            *        CCENERGY        *\\n'\n",
      "           '            *                        *\\n'\n",
      "           '            **************************\\n'\n",
      "           '\\n'\n",
      "           '    Nuclear Rep. energy (wfn)     =   17.636684303350972\\n'\n",
      "           '    SCF energy          (wfn)     = -257.063763878664759\\n'\n",
      "           '    Reference energy    (file100) = -257.063763878666691\\n'\n",
      "           '\\n'\n",
      "           '    Input parameters:\\n'\n",
      "           '    -----------------\\n'\n",
      "           '    Wave function   =     CCSD_T\\n'\n",
      "           '    Reference wfn   =     RHF\\n'\n",
      "           '    Brueckner       =     No\\n'\n",
      "           '    Memory (Mbytes) =     524.3\\n'\n",
      "           '    Maxiter         =     50\\n'\n",
      "           '    R_Convergence   =     1.0e-07\\n'\n",
      "           '    E_Convergence   =     1.0e-06\\n'\n",
      "           '    Restart         =     Yes\\n'\n",
      "           '    DIIS            =     Yes\\n'\n",
      "           '    AO Basis        =     NONE\\n'\n",
      "           '    ABCD            =     NEW\\n'\n",
      "           '    Cache Level     =     2\\n'\n",
      "           '    Cache Type      =     LOW\\n'\n",
      "           '    Print Level     =     1\\n'\n",
      "           '    Num. of threads =     1\\n'\n",
      "           '    # Amps to Print =     10\\n'\n",
      "           '    Print MP2 Amps? =     No\\n'\n",
      "           '    Analyze T2 Amps =     No\\n'\n",
      "           '    Print Pair Ener =     No\\n'\n",
      "           '    Local CC        =     No\\n'\n",
      "           '    SCS-MP2         =     False\\n'\n",
      "           '    SCSN-MP2        =     False\\n'\n",
      "           '    SCS-CCSD        =     False\\n'\n",
      "           '\\n'\n",
      "           'MP2 correlation energy -0.5287742872366086\\n'\n",
      "           '                Solving CC Amplitude Equations\\n'\n",
      "           '                ------------------------------\\n'\n",
      "           '  Iter             Energy              RMS        T1Diag      '\n",
      "           'D1Diag    New D1Diag    D2Diag\\n'\n",
      "           '  ----     ---------------------    ---------   ----------  '\n",
      "           '----------  ----------   --------\\n'\n",
      "           '     0        -0.528774287236609    0.000e+00    0.000000    '\n",
      "           '0.000000    0.000000    0.083645\\n'\n",
      "           '     1        -0.527156271007188    2.415e-02    0.004296    '\n",
      "           '0.007668    0.007668    0.083998\\n'\n",
      "           '     2        -0.532184868476431    6.221e-03    0.004264    '\n",
      "           '0.007474    0.007474    0.085729\\n'\n",
      "           '     3        -0.532850715456535    1.646e-03    0.004517    '\n",
      "           '0.007972    0.007972    0.086147\\n'\n",
      "           '     4        -0.532790994249982    2.045e-04    0.004506    '\n",
      "           '0.007941    0.007941    0.086174\\n'\n",
      "           '     5        -0.532803318057414    4.044e-05    0.004507    '\n",
      "           '0.007946    0.007946    0.086183\\n'\n",
      "           '     6        -0.532803974352138    4.240e-06    0.004506    '\n",
      "           '0.007944    0.007944    0.086183\\n'\n",
      "           '     7        -0.532803990158359    7.755e-07    0.004506    '\n",
      "           '0.007945    0.007945    0.086183\\n'\n",
      "           '     8        -0.532804007730159    1.186e-07    0.004506    '\n",
      "           '0.007945    0.007945    0.086183\\n'\n",
      "           '     9        -0.532804005491935    1.882e-08    0.004506    '\n",
      "           '0.007945    0.007945    0.086183\\n'\n",
      "           '\\n'\n",
      "           '    Iterations converged.\\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '    Largest TIA Amplitudes:\\n'\n",
      "           '              1   0         0.0070160316\\n'\n",
      "           '              4  28        -0.0060939041\\n'\n",
      "           '              5  34        -0.0060939041\\n'\n",
      "           '              2  10        -0.0058203257\\n'\n",
      "           '              3  16        -0.0058203257\\n'\n",
      "           '              7  40         0.0049384482\\n'\n",
      "           '              2  12         0.0036950281\\n'\n",
      "           '              3  18         0.0036950281\\n'\n",
      "           '              4  30         0.0036938676\\n'\n",
      "           '              5  36         0.0036938676\\n'\n",
      "           '\\n'\n",
      "           '    Largest TIjAb Amplitudes:\\n'\n",
      "           '      7   7   0   0        -0.0191780026\\n'\n",
      "           '      1   1   0   0        -0.0189970675\\n'\n",
      "           '      2   2  34  34        -0.0181476321\\n'\n",
      "           '      3   3  28  28        -0.0181476321\\n'\n",
      "           '      4   4  28  28        -0.0181330079\\n'\n",
      "           '      5   5  34  34        -0.0181330079\\n'\n",
      "           '      2   5  10  34        -0.0180238231\\n'\n",
      "           '      3   4  16  28        -0.0180238231\\n'\n",
      "           '      4   3  28  16        -0.0180238231\\n'\n",
      "           '      5   2  34  10        -0.0180238231\\n'\n",
      "           '\\n'\n",
      "           '    SCF energy       (wfn)                    = '\n",
      "           '-257.063763878664759\\n'\n",
      "           '    Reference energy (file100)                = '\n",
      "           '-257.063763878666691\\n'\n",
      "           '\\n'\n",
      "           '    Opposite-spin MP2 correlation energy      =   '\n",
      "           '-0.390097987341770\\n'\n",
      "           '    Same-spin MP2 correlation energy          =   '\n",
      "           '-0.138676299894839\\n'\n",
      "           '    Singles MP2 correlation energy            =   '\n",
      "           '-0.000000000000000\\n'\n",
      "           '    MP2 correlation energy                    =   '\n",
      "           '-0.528774287236609\\n'\n",
      "           '      * MP2 total energy                      = '\n",
      "           '-257.592538165903306\\n'\n",
      "           '\\n'\n",
      "           '    Opposite-spin CCSD correlation energy     =   '\n",
      "           '-0.404999862138048\\n'\n",
      "           '    Same-spin CCSD correlation energy         =   '\n",
      "           '-0.127804143353887\\n'\n",
      "           '    Singles CCSD correlation energy           =    '\n",
      "           '0.000000000000000\\n'\n",
      "           '    CCSD correlation energy                   =   '\n",
      "           '-0.532804005491935\\n'\n",
      "           '      * CCSD total energy                     = '\n",
      "           '-257.596567884158617\\n'\n",
      "           '\\n'\n",
      "           '            **************************\\n'\n",
      "           '            *                        *\\n'\n",
      "           '            *        CCTRIPLES       *\\n'\n",
      "           '            *                        *\\n'\n",
      "           '            **************************\\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '    Wave function   =    CCSD_T\\n'\n",
      "           '    Reference wfn   =      RHF\\n'\n",
      "           '\\n'\n",
      "           '    Nuclear Rep. energy (wfn)                =   '\n",
      "           '17.636684303350972\\n'\n",
      "           '    SCF energy          (wfn)                = '\n",
      "           '-257.063763878664759\\n'\n",
      "           '    Reference energy    (file100)            = '\n",
      "           '-257.063763878666691\\n'\n",
      "           '    CCSD energy         (file100)            =   '\n",
      "           '-0.532804005491935\\n'\n",
      "           '    Total CCSD energy   (file100)            = '\n",
      "           '-257.596567884158617\\n'\n",
      "           '\\n'\n",
      "           '    Number of ijk index combinations:              120\\n'\n",
      "           '    Memory available in words        :        65536000\\n'\n",
      "           '    ~Words needed per explicit thread:            4000\\n'\n",
      "           '    Number of threads for explicit ijk threading:    1\\n'\n",
      "           '\\n'\n",
      "           '    MKL num_threads set to 1 for explicit threading.\\n'\n",
      "           '\\n'\n",
      "           '    (T) energy                                =   '\n",
      "           '-0.008502572044481\\n'\n",
      "           '      * CCSD(T) total energy                  = '\n",
      "           '-257.605070456203123\\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '    Psi4 stopped on: Monday, 07 December 2020 02:52PM\\n'\n",
      "           '    Psi4 wall time for execution: 0:00:01.59\\n'\n",
      "           '\\n'\n",
      "           '*** Psi4 exiting successfully. Buy a developer a beer!\\n',\n",
      " 'success': True,\n",
      " 'wavefunction': None}\n"
     ]
    }
   ],
   "source": [
    "!psi4 --qcschema qcschema.json\n",
    "with open(\"qcschema.json\") as fp:\n",
    "    pprint.pprint(json.load(fp))"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "source": [
    "## Molecules\n",
    "\n",
    "#### Psithon and PsiAPI use `psi4.core.Molecule`\n",
    "* supports Cartesian & ZMatrix & deferred, Bohr & Angstrom\n",
    "\n",
    "#### QCSchema uses `qcelemental.models.Molecule`\n",
    "* supports only Cartesian in Bohr (but creation is flexible)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "source": [
    "#### Creating Molecule from string\n",
    "* Psithon: `molecule ne {\\n 0 3\\n Ne 0 0 0\\n symmetry c1}`\n",
    "* PsiAPI: `ne = psi4.geometry(\"\"\"0 3\\n Ne 0 0 0\\n symmetry c1\"\"\")`\n",
    "* QCSchema: `ne = qcel.models.Molecule.from_data(\"\"\"0 3\\n Ne 0 0 0\\n symmetry c1\"\"\")`"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "source": [
    "#### Creating Molecule from data\n",
    "* Psithon & PsiAPI"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {
    "slideshow": {
     "slide_type": "fragment"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "<psi4.core.Molecule object at 0x137246900>\n"
     ]
    }
   ],
   "source": [
    "psi4_ne = psi4.core.Molecule.from_arrays(geom=[0, 0, 0], elem=[\"Ne\"], molecular_multiplicity=3, fix_symmetry='c1')\n",
    "print(psi4_ne)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "slideshow": {
     "slide_type": "fragment"
    }
   },
   "source": [
    "* QCSchema (notice different kwarg names)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {
    "slideshow": {
     "slide_type": "fragment"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Molecule(name='Ne', formula='Ne', hash='a66da3e')\n"
     ]
    }
   ],
   "source": [
    "qcsk_ne = qcel.models.Molecule(geometry=[0, 0, 0], symbols=[\"Ne\"], molecular_multiplicity=3, fix_symmetry=\"c1\")\n",
    "print(qcsk_ne)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "source": [
    "#### Interconverting Molecules\n",
    "* psi4.core.Molecule <--> qcel.models.Molecule"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {
    "slideshow": {
     "slide_type": "fragment"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Molecule(name='Ne', formula='Ne', hash='a66da3e')\n"
     ]
    }
   ],
   "source": [
    "qcsk_mol = qcel.models.Molecule(**psi4_ne.to_schema(dtype=2))\n",
    "print(qcsk_mol)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {
    "slideshow": {
     "slide_type": "fragment"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "<psi4.core.Molecule object at 0x122de8680>\n"
     ]
    }
   ],
   "source": [
    "psi4_mol = psi4.core.Molecule.from_schema(qcsk_ne.dict())\n",
    "print(psi4_mol)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "source": [
    "#### Data from Molecules\n",
    "* geometry in Bohr"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {
    "slideshow": {
     "slide_type": "fragment"
    }
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([[0., 0., 0.]])"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "psi4_mol.geometry().np"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {
    "slideshow": {
     "slide_type": "fragment"
    }
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([[0., 0., 0.]])"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "qcsk_mol.geometry"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "source": [
    "* masses and symbols"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {
    "slideshow": {
     "slide_type": "fragment"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[19.9924401762]\n",
      "['NE']\n",
      "[19.9924401762]\n",
      "['Ne']\n"
     ]
    }
   ],
   "source": [
    "print([psi4_mol.mass(iat) for iat in range(psi4_mol.natom())])\n",
    "print([psi4_mol.symbol(iat) for iat in range(psi4_mol.natom())])\n",
    "# -or-\n",
    "dmol = psi4_mol.to_dict()\n",
    "print(dmol[\"mass\"])\n",
    "print(dmol[\"elem\"])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {
    "slideshow": {
     "slide_type": "fragment"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[19.9924401762]\n",
      "['Ne']\n"
     ]
    }
   ],
   "source": [
    "print(qcsk_mol.masses)\n",
    "print(qcsk_mol.symbols)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "source": [
    "## QCVariables\n",
    "* carefully named pieces of results\n",
    "* formerly PSI Variables\n",
    "* now for arrays as well as scalars\n",
    "* usually atomic units\n",
    "* in globals (boo) and on wavefunction (yay)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "source": [
    "#### QCVariables from Psithon and PsiAPI"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {
    "slideshow": {
     "slide_type": "fragment"
    }
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'CC D1 DIAGNOSTIC': 0.0,\n",
       " 'CC D2 DIAGNOSTIC': 0.0,\n",
       " 'CC NEW D1 DIAGNOSTIC': 0.0,\n",
       " 'CC T1 DIAGNOSTIC': 0.00522595952002172,\n",
       " 'CCSD CORRELATION ENERGY': -0.20273659019175833,\n",
       " 'CCSD DOUBLES ENERGY': -0.20273659019175833,\n",
       " 'CCSD ITERATIONS': 13.0,\n",
       " 'CCSD OPPOSITE-SPIN CORRELATION ENERGY': -0.1724019571297366,\n",
       " 'CCSD SAME-SPIN CORRELATION ENERGY': -0.030334633062021728,\n",
       " 'CCSD SINGLES ENERGY': 6.0316867478082724e-18,\n",
       " 'CCSD TOTAL ENERGY': -127.0059578014308,\n",
       " 'CURRENT CORRELATION ENERGY': -0.20273659019175833,\n",
       " 'CURRENT DIPOLE X': 3.7065764627832447e-16,\n",
       " 'CURRENT DIPOLE Y': 1.2306873303502418e-15,\n",
       " 'CURRENT DIPOLE Z': -8.418989624900764e-17,\n",
       " 'CURRENT ENERGY': -127.0059578014308,\n",
       " 'CURRENT REFERENCE ENERGY': -126.80322121123905,\n",
       " 'HF TOTAL ENERGY': -126.80322121123905,\n",
       " 'LCCSD (+LMP2) TOTAL ENERGY': -127.0059578014308,\n",
       " 'MP2 CORRELATION ENERGY': -0.13589138945099172,\n",
       " 'MP2 DOUBLES ENERGY': -0.13589138945099172,\n",
       " 'MP2 OPPOSITE-SPIN CORRELATION ENERGY': -0.10462807025215873,\n",
       " 'MP2 SAME-SPIN CORRELATION ENERGY': -0.031263319198833,\n",
       " 'MP2 SINGLES ENERGY': -2.682310940717586e-30,\n",
       " 'MP2 TOTAL ENERGY': -126.93911260069002,\n",
       " 'NUCLEAR REPULSION ENERGY': 0.0,\n",
       " 'ONE-ELECTRON ENERGY': -179.7780642907262,\n",
       " 'PCM POLARIZATION ENERGY': 0.0,\n",
       " 'PE ENERGY': 0.0,\n",
       " 'SCF DIPOLE X': 3.7065764627832447e-16,\n",
       " 'SCF DIPOLE Y': 1.2306873303502418e-15,\n",
       " 'SCF DIPOLE Z': -8.418989624900764e-17,\n",
       " 'SCF ITERATION ENERGY': -126.80322121123905,\n",
       " 'SCF ITERATIONS': 9.0,\n",
       " 'SCF TOTAL ENERGY': -126.80322121123905,\n",
       " 'TWO-ELECTRON ENERGY': 52.97484307948716,\n",
       " 'CURRENT DIPOLE': array([ 1.4582793889688592e-16,  4.8418965213178117e-16,\n",
       "        -3.3122853849658752e-17]),\n",
       " 'SCF DIPOLE': array([ 1.4582793889688592e-16,  4.8418965213178117e-16,\n",
       "        -3.3122853849658752e-17])}"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "psi4.set_options({\"reference\": \"uhf\"})\n",
    "e, wfn = psi4.energy(\"ccsd/cc-pvdz\", molecule=psi4_mol, return_wfn=True)\n",
    "psi4.core.variables() "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "wfn.variable('CCSD TOTAL ENERGY')=-127.0059578014308\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "{'CCSD CORRELATION ENERGY': -0.20273659019175833,\n",
       " 'CCSD DOUBLES ENERGY': -0.20273659019175833,\n",
       " 'CCSD ITERATIONS': 13.0,\n",
       " 'CCSD OPPOSITE-SPIN CORRELATION ENERGY': -0.1724019571297366,\n",
       " 'CCSD SAME-SPIN CORRELATION ENERGY': -0.030334633062021728,\n",
       " 'CCSD SINGLES ENERGY': 6.0316867478082724e-18,\n",
       " 'CCSD TOTAL ENERGY': -127.0059578014308,\n",
       " 'CURRENT CORRELATION ENERGY': -0.20273659019175833,\n",
       " 'CURRENT DIPOLE X': 3.7065764627832447e-16,\n",
       " 'CURRENT DIPOLE Y': 1.2306873303502418e-15,\n",
       " 'CURRENT DIPOLE Z': -8.418989624900764e-17,\n",
       " 'CURRENT ENERGY': -127.0059578014308,\n",
       " 'CURRENT REFERENCE ENERGY': -126.80322121123905,\n",
       " 'HF TOTAL ENERGY': -126.80322121123905,\n",
       " 'MP2 CORRELATION ENERGY': -0.13589138945099172,\n",
       " 'MP2 DOUBLES ENERGY': -0.13589138945099172,\n",
       " 'MP2 OPPOSITE-SPIN CORRELATION ENERGY': -0.10462807025215873,\n",
       " 'MP2 SAME-SPIN CORRELATION ENERGY': -0.031263319198833,\n",
       " 'MP2 SINGLES ENERGY': -2.682310940717586e-30,\n",
       " 'MP2 TOTAL ENERGY': -126.93911260069002,\n",
       " 'NUCLEAR REPULSION ENERGY': 0.0,\n",
       " 'ONE-ELECTRON ENERGY': -179.7780642907262,\n",
       " 'PCM POLARIZATION ENERGY': 0.0,\n",
       " 'PE ENERGY': 0.0,\n",
       " 'SCF DIPOLE X': 3.7065764627832447e-16,\n",
       " 'SCF DIPOLE Y': 1.2306873303502418e-15,\n",
       " 'SCF DIPOLE Z': -8.418989624900764e-17,\n",
       " 'SCF ITERATION ENERGY': -126.80322121123905,\n",
       " 'SCF ITERATIONS': 9.0,\n",
       " 'SCF TOTAL ENERGY': -126.80322121123905,\n",
       " 'TWO-ELECTRON ENERGY': 52.97484307948716,\n",
       " 'CURRENT DIPOLE': array([ 1.4582793889688592e-16,  4.8418965213178117e-16,\n",
       "        -3.3122853849658752e-17]),\n",
       " 'SCF DIPOLE': array([ 1.4582793889688592e-16,  4.8418965213178117e-16,\n",
       "        -3.3122853849658752e-17])}"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# * wfn newer and more reliable than globals\n",
    "# * lists may not be identical\n",
    "print(f\"{wfn.variable('CCSD TOTAL ENERGY')=}\")\n",
    "wfn.variables()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "source": [
    "#### Use QCElemental for unit conversion"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {
    "slideshow": {
     "slide_type": "fragment"
    }
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([[0.                , 0.                , 0.9999999997005935],\n",
       "       [0.                , 0.                , 0.                ],\n",
       "       [0.                , 0.                , 0.                ]])"
      ]
     },
     "execution_count": 19,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "import numpy as np\n",
    "au2D = 2.541746451895025916414946904\n",
    "au2Q = au2D * 0.52917721067\n",
    "\n",
    "onebuckingham = qcel.Datum(\"CC quadrupole\", \"e a0^2\", np.array([0, 0, 1 / au2Q, 0, 0, 0, 0, 0, 0]).reshape((3, 3)))\n",
    "\n",
    "onebuckingham.to_units(\"D Å\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "source": [
    "#### QCVariables from QCSchema\n",
    "* exact duplicates stashed in \"extras\"\n",
    "* many translated to QCSchema properties"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'driver': <DriverEnum.energy: 'energy'>,\n",
      " 'extras': {},\n",
      " 'id': None,\n",
      " 'keywords': {'reference': 'uhf'},\n",
      " 'model': {'basis': 'cc-pvdz', 'method': 'ccsd'},\n",
      " 'molecule': {'atom_labels': array([''], dtype='<U1'),\n",
      "              'atomic_numbers': array([10], dtype=int16),\n",
      "              'fix_com': False,\n",
      "              'fix_orientation': False,\n",
      "              'fix_symmetry': 'c1',\n",
      "              'fragment_charges': [0.0],\n",
      "              'fragment_multiplicities': [3],\n",
      "              'fragments': [array([0], dtype=int32)],\n",
      "              'geometry': array([[0., 0., 0.]]),\n",
      "              'mass_numbers': array([20], dtype=int16),\n",
      "              'masses': array([19.9924401762]),\n",
      "              'molecular_charge': 0.0,\n",
      "              'molecular_multiplicity': 3,\n",
      "              'name': 'Ne',\n",
      "              'provenance': {'creator': 'QCElemental',\n",
      "                             'routine': 'qcelemental.molparse.from_arrays',\n",
      "                             'version': 'v0.16.0'},\n",
      "              'real': array([ True]),\n",
      "              'schema_name': 'qcschema_molecule',\n",
      "              'schema_version': 2,\n",
      "              'symbols': array(['Ne'], dtype='<U2'),\n",
      "              'validated': True},\n",
      " 'protocols': {},\n",
      " 'provenance': {'creator': 'QCElemental',\n",
      "                'routine': 'qcelemental.models.results',\n",
      "                'version': 'v0.16.0'},\n",
      " 'schema_name': 'qcschema_input',\n",
      " 'schema_version': 1}\n"
     ]
    }
   ],
   "source": [
    "atomicinput = qcel.models.AtomicInput(**{\"molecule\": qcsk_mol, \"driver\": \"energy\", \"model\":{\"method\": \"ccsd\", \"basis\": \"cc-pvdz\"}, \"keywords\": {\"reference\": \"uhf\"}})\n",
    "pprint.pprint(atomicinput.dict())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'driver': <DriverEnum.energy: 'energy'>,\n",
      " 'error': None,\n",
      " 'extras': {'qcvars': {'CC D1 DIAGNOSTIC': 0.0,\n",
      "                       'CC D2 DIAGNOSTIC': 0.0,\n",
      "                       'CC NEW D1 DIAGNOSTIC': 0.0,\n",
      "                       'CC T1 DIAGNOSTIC': 0.005225959520021711,\n",
      "                       'CCSD CORRELATION ENERGY': -0.20273659019175816,\n",
      "                       'CCSD DOUBLES ENERGY': -0.20273659019175816,\n",
      "                       'CCSD ITERATIONS': 13.0,\n",
      "                       'CCSD OPPOSITE-SPIN CORRELATION ENERGY': -0.17240195712973644,\n",
      "                       'CCSD SAME-SPIN CORRELATION ENERGY': -0.030334633062021735,\n",
      "                       'CCSD SINGLES ENERGY': 6.031686747808264e-18,\n",
      "                       'CCSD TOTAL ENERGY': -127.0059578014308,\n",
      "                       'CURRENT CORRELATION ENERGY': -0.20273659019175816,\n",
      "                       'CURRENT DIPOLE': array([ 1.4582793889688592e-16,  4.8418965213178117e-16,\n",
      "       -3.3122853849658752e-17]),\n",
      "                       'CURRENT DIPOLE X': 3.7065764627832447e-16,\n",
      "                       'CURRENT DIPOLE Y': 1.2306873303502418e-15,\n",
      "                       'CURRENT DIPOLE Z': -8.418989624900764e-17,\n",
      "                       'CURRENT ENERGY': -127.0059578014308,\n",
      "                       'CURRENT REFERENCE ENERGY': -126.80322121123905,\n",
      "                       'HF TOTAL ENERGY': -126.80322121123905,\n",
      "                       'LCCSD (+LMP2) TOTAL ENERGY': -127.0059578014308,\n",
      "                       'MP2 CORRELATION ENERGY': -0.13589138945099175,\n",
      "                       'MP2 DOUBLES ENERGY': -0.13589138945099175,\n",
      "                       'MP2 OPPOSITE-SPIN CORRELATION ENERGY': -0.10462807025215874,\n",
      "                       'MP2 SAME-SPIN CORRELATION ENERGY': -0.031263319198832996,\n",
      "                       'MP2 SINGLES ENERGY': -2.682310940717586e-30,\n",
      "                       'MP2 TOTAL ENERGY': -126.93911260069002,\n",
      "                       'NUCLEAR REPULSION ENERGY': 0.0,\n",
      "                       'ONE-ELECTRON ENERGY': -179.7780642907262,\n",
      "                       'PCM POLARIZATION ENERGY': 0.0,\n",
      "                       'PE ENERGY': 0.0,\n",
      "                       'SCF DIPOLE': array([ 1.4582793889688592e-16,  4.8418965213178117e-16,\n",
      "       -3.3122853849658752e-17]),\n",
      "                       'SCF DIPOLE X': 3.7065764627832447e-16,\n",
      "                       'SCF DIPOLE Y': 1.2306873303502418e-15,\n",
      "                       'SCF DIPOLE Z': -8.418989624900764e-17,\n",
      "                       'SCF ITERATION ENERGY': -126.80322121123905,\n",
      "                       'SCF ITERATIONS': 9.0,\n",
      "                       'SCF TOTAL ENERGY': -126.80322121123905,\n",
      "                       'TWO-ELECTRON ENERGY': 52.97484307948716}},\n",
      " 'id': None,\n",
      " 'keywords': {'reference': 'uhf'},\n",
      " 'model': {'basis': 'cc-pvdz', 'method': 'ccsd'},\n",
      " 'molecule': {'atom_labels': array([''], dtype='<U1'),\n",
      "              'atomic_numbers': array([10], dtype=int16),\n",
      "              'fix_com': False,\n",
      "              'fix_orientation': False,\n",
      "              'fix_symmetry': 'c1',\n",
      "              'fragment_charges': [0.0],\n",
      "              'fragment_multiplicities': [3],\n",
      "              'fragments': [array([0], dtype=int32)],\n",
      "              'geometry': array([[0., 0., 0.]]),\n",
      "              'mass_numbers': array([20], dtype=int16),\n",
      "              'masses': array([19.9924401762]),\n",
      "              'molecular_charge': 0.0,\n",
      "              'molecular_multiplicity': 3,\n",
      "              'name': 'Ne',\n",
      "              'provenance': {'creator': 'QCElemental',\n",
      "                             'routine': 'qcelemental.molparse.from_arrays',\n",
      "                             'version': 'v0.16.0'},\n",
      "              'real': array([ True]),\n",
      "              'schema_name': 'qcschema_molecule',\n",
      "              'schema_version': 2,\n",
      "              'symbols': array(['Ne'], dtype='<U2'),\n",
      "              'validated': True},\n",
      " 'properties': {'calcinfo_nalpha': 6,\n",
      "                'calcinfo_natom': 1,\n",
      "                'calcinfo_nbasis': 14,\n",
      "                'calcinfo_nbeta': 4,\n",
      "                'calcinfo_nmo': 14,\n",
      "                'ccsd_correlation_energy': -0.20273659019175816,\n",
      "                'ccsd_dipole_moment': None,\n",
      "                'ccsd_doubles_energy': -0.20273659019175816,\n",
      "                'ccsd_iterations': 13,\n",
      "                'ccsd_opposite_spin_correlation_energy': -0.17240195712973644,\n",
      "                'ccsd_same_spin_correlation_energy': -0.030334633062021735,\n",
      "                'ccsd_singles_energy': 6.031686747808264e-18,\n",
      "                'ccsd_total_energy': -127.0059578014308,\n",
      "                'mp2_correlation_energy': -0.13589138945099175,\n",
      "                'mp2_dipole_moment': None,\n",
      "                'mp2_doubles_energy': -0.13589138945099175,\n",
      "                'mp2_opposite_spin_correlation_energy': -0.10462807025215874,\n",
      "                'mp2_same_spin_correlation_energy': -0.031263319198832996,\n",
      "                'mp2_singles_energy': -2.682310940717586e-30,\n",
      "                'mp2_total_energy': -126.93911260069002,\n",
      "                'nuclear_repulsion_energy': 0.0,\n",
      "                'return_energy': -127.0059578014308,\n",
      "                'scf_dipole_moment': [1.4582793889688592e-16,\n",
      "                                      4.841896521317812e-16,\n",
      "                                      -3.312285384965875e-17],\n",
      "                'scf_iterations': 9,\n",
      "                'scf_one_electron_energy': -179.7780642907262,\n",
      "                'scf_total_energy': -126.80322121123905,\n",
      "                'scf_two_electron_energy': 52.97484307948716},\n",
      " 'protocols': {},\n",
      " 'provenance': {'cpu': 'Intel(R) Core(TM) i7-4870HQ CPU @ 2.50GHz',\n",
      "                'creator': 'Psi4',\n",
      "                'hostname': 'ariadne',\n",
      "                'memory': 0.5,\n",
      "                'nthreads': 2,\n",
      "                'qcengine_version': 'v0.16.0',\n",
      "                'routine': 'psi4.schema_runner.run_qcschema',\n",
      "                'username': 'loriab',\n",
      "                'version': '1.4a2.dev1023',\n",
      "                'wall_time': 3.017465114593506},\n",
      " 'return_result': -127.0059578014308,\n",
      " 'schema_name': 'qcschema_output',\n",
      " 'schema_version': 1,\n",
      " 'stderr': None,\n",
      " 'stdout': '\\n'\n",
      "           '    '\n",
      "           '-----------------------------------------------------------------------\\n'\n",
      "           '          Psi4: An Open-Source Ab Initio Electronic Structure '\n",
      "           'Package\\n'\n",
      "           '                               Psi4 1.4a2.dev1023 \\n'\n",
      "           '\\n'\n",
      "           '                         Git: Rev {master} 7d35d14 \\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '    D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,\\n'\n",
      "           '    M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di '\n",
      "           'Remigio,\\n'\n",
      "           '    A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. '\n",
      "           'Scheurer,\\n'\n",
      "           '    R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. '\n",
      "           'Sirianni,\\n'\n",
      "           \"    J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,\\n\"\n",
      "           '    B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. '\n",
      "           'Sokolov,\\n'\n",
      "           '    K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,\\n'\n",
      "           '    F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. '\n",
      "           'Sherrill,\\n'\n",
      "           '    J. Chem. Phys. 152(18) 184108 (2020). '\n",
      "           'https://doi.org/10.1063/5.0006002\\n'\n",
      "           '\\n'\n",
      "           '                            Additional Code Authors\\n'\n",
      "           '    E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,\\n'\n",
      "           '    J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, '\n",
      "           'X. Wang,\\n'\n",
      "           '    P. Verma, and M. H. Lechner\\n'\n",
      "           '\\n'\n",
      "           '             Previous Authors, Complete List of Code '\n",
      "           'Contributors,\\n'\n",
      "           '                       and Citations for Specific Modules\\n'\n",
      "           '    https://github.com/psi4/psi4/blob/master/codemeta.json\\n'\n",
      "           '    https://github.com/psi4/psi4/graphs/contributors\\n'\n",
      "           '    '\n",
      "           'http://psicode.org/psi4manual/master/introduction.html#citing-psifour\\n'\n",
      "           '\\n'\n",
      "           '    '\n",
      "           '-----------------------------------------------------------------------\\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '    Psi4 started on: Monday, 07 December 2020 02:52PM\\n'\n",
      "           '\\n'\n",
      "           '    Process ID: 46092\\n'\n",
      "           '    Host:       ariadne\\n'\n",
      "           '    PSIDATADIR: '\n",
      "           '/Users/loriab/linux/miniconda3/envs/qca2/share/psi4\\n'\n",
      "           '    Memory:     476.8 MiB\\n'\n",
      "           '    Threads:    2\\n'\n",
      "           '    \\n'\n",
      "           '  ==> Input QCSchema <==\\n'\n",
      "           '\\n'\n",
      "           '--------------------------------------------------------------------------\\n'\n",
      "           \"{'driver': 'energy',\\n\"\n",
      "           \" 'extras': {},\\n\"\n",
      "           \" 'id': None,\\n\"\n",
      "           \" 'keywords': {'reference': 'uhf'},\\n\"\n",
      "           \" 'model': {'basis': 'cc-pvdz', 'method': 'ccsd'},\\n\"\n",
      "           \" 'molecule': {'atom_labels': [''],\\n\"\n",
      "           \"              'atomic_numbers': [10],\\n\"\n",
      "           \"              'fix_com': False,\\n\"\n",
      "           \"              'fix_orientation': False,\\n\"\n",
      "           \"              'fix_symmetry': 'c1',\\n\"\n",
      "           \"              'fragment_charges': [0.0],\\n\"\n",
      "           \"              'fragment_multiplicities': [3],\\n\"\n",
      "           \"              'fragments': [[0]],\\n\"\n",
      "           \"              'geometry': [0.0, 0.0, 0.0],\\n\"\n",
      "           \"              'mass_numbers': [20],\\n\"\n",
      "           \"              'masses': [19.9924401762],\\n\"\n",
      "           \"              'molecular_charge': 0.0,\\n\"\n",
      "           \"              'molecular_multiplicity': 3,\\n\"\n",
      "           \"              'name': 'Ne',\\n\"\n",
      "           \"              'provenance': {'creator': 'QCElemental',\\n\"\n",
      "           \"                             'routine': \"\n",
      "           \"'qcelemental.molparse.from_arrays',\\n\"\n",
      "           \"                             'version': 'v0.16.0'},\\n\"\n",
      "           \"              'real': [True],\\n\"\n",
      "           \"              'schema_name': 'qcschema_molecule',\\n\"\n",
      "           \"              'schema_version': 2,\\n\"\n",
      "           \"              'symbols': ['Ne'],\\n\"\n",
      "           \"              'validated': True},\\n\"\n",
      "           \" 'protocols': {},\\n\"\n",
      "           \" 'provenance': {'creator': 'QCElemental', 'routine': \"\n",
      "           \"'qcelemental.models.results', 'version': 'v0.16.0'},\\n\"\n",
      "           \" 'schema_name': 'qcschema_input',\\n\"\n",
      "           \" 'schema_version': 1}\\n\"\n",
      "           '--------------------------------------------------------------------------\\n'\n",
      "           '\\n'\n",
      "           'Scratch directory: '\n",
      "           '/var/folders/6t/q7g3jq417n12s6f41slbrkf40000gn/T/tmpzyeedub2_psi_scratch/\\n'\n",
      "           '\\n'\n",
      "           '*** tstart() called on ariadne\\n'\n",
      "           '*** at Mon Dec  7 14:52:34 2020\\n'\n",
      "           '\\n'\n",
      "           '   => Loading Basis Set <=\\n'\n",
      "           '\\n'\n",
      "           '    Name: CC-PVDZ\\n'\n",
      "           '    Role: ORBITAL\\n'\n",
      "           '    Keyword: BASIS\\n'\n",
      "           '    atoms 1 entry NE         line   258 file '\n",
      "           '/Users/loriab/linux/miniconda3/envs/qca2/share/psi4/basis/cc-pvdz.gbs \\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '         '\n",
      "           '---------------------------------------------------------\\n'\n",
      "           '                                   SCF\\n'\n",
      "           '               by Justin Turney, Rob Parrish, Andy Simmonett\\n'\n",
      "           '                          and Daniel G. A. Smith\\n'\n",
      "           '                              UHF Reference\\n'\n",
      "           '                        2 Threads,    476 MiB Core\\n'\n",
      "           '         '\n",
      "           '---------------------------------------------------------\\n'\n",
      "           '\\n'\n",
      "           '  ==> Geometry <==\\n'\n",
      "           '\\n'\n",
      "           '    Molecular point group: c1\\n'\n",
      "           '    Geometry (in Bohr), charge = 0, multiplicity = 3:\\n'\n",
      "           '\\n'\n",
      "           '       Center              X                  Y                   '\n",
      "           'Z               Mass       \\n'\n",
      "           '    ------------   -----------------  -----------------  '\n",
      "           '-----------------  -----------------\\n'\n",
      "           '         NE           0.000000000000     0.000000000000     '\n",
      "           '0.000000000000    19.992440176200\\n'\n",
      "           '\\n'\n",
      "           '  Running in c1 symmetry.\\n'\n",
      "           '\\n'\n",
      "           '  Rotational constants: A = ************  B = ************  C = '\n",
      "           '************ [cm^-1]\\n'\n",
      "           '  Rotational constants: A = ************  B = ************  C = '\n",
      "           '************ [MHz]\\n'\n",
      "           '  Nuclear repulsion =    0.000000000000000\\n'\n",
      "           '\\n'\n",
      "           '  Charge       = 0\\n'\n",
      "           '  Multiplicity = 3\\n'\n",
      "           '  Electrons    = 10\\n'\n",
      "           '  Nalpha       = 6\\n'\n",
      "           '  Nbeta        = 4\\n'\n",
      "           '\\n'\n",
      "           '  ==> Algorithm <==\\n'\n",
      "           '\\n'\n",
      "           '  SCF Algorithm Type is PK.\\n'\n",
      "           '  DIIS enabled.\\n'\n",
      "           '  MOM disabled.\\n'\n",
      "           '  Fractional occupation disabled.\\n'\n",
      "           '  Guess Type is CORE.\\n'\n",
      "           '  Energy threshold   = 1.00e-08\\n'\n",
      "           '  Density threshold  = 1.00e-08\\n'\n",
      "           '  Integral threshold = 0.00e+00\\n'\n",
      "           '\\n'\n",
      "           '  ==> Primary Basis <==\\n'\n",
      "           '\\n'\n",
      "           '  Basis Set: CC-PVDZ\\n'\n",
      "           '    Blend: CC-PVDZ\\n'\n",
      "           '    Number of shells: 6\\n'\n",
      "           '    Number of basis function: 14\\n'\n",
      "           '    Number of Cartesian functions: 15\\n'\n",
      "           '    Spherical Harmonics?: true\\n'\n",
      "           '    Max angular momentum: 2\\n'\n",
      "           '\\n'\n",
      "           '  ==> Integral Setup <==\\n'\n",
      "           '\\n'\n",
      "           '  Using in-core PK algorithm.\\n'\n",
      "           '   Calculation information:\\n'\n",
      "           '      Number of atoms:                   1\\n'\n",
      "           '      Number of AO shells:               6\\n'\n",
      "           '      Number of primitives:             22\\n'\n",
      "           '      Number of atomic orbitals:        15\\n'\n",
      "           '      Number of basis functions:        14\\n'\n",
      "           '\\n'\n",
      "           '      Integral cutoff                 1.00e-12\\n'\n",
      "           '      Number of threads:                 2\\n'\n",
      "           '\\n'\n",
      "           '  Performing in-core PK\\n'\n",
      "           '  Using 11130 doubles for integral storage.\\n'\n",
      "           '  We computed 342 shell quartets total.\\n'\n",
      "           '  Whereas there are 231 unique shell quartets.\\n'\n",
      "           '    48.05 percent of shell quartets recomputed by reordering.\\n'\n",
      "           '\\n'\n",
      "           '  ==> DiskJK: Disk-Based J/K Matrices <==\\n'\n",
      "           '\\n'\n",
      "           '    J tasked:                  Yes\\n'\n",
      "           '    K tasked:                  Yes\\n'\n",
      "           '    wK tasked:                  No\\n'\n",
      "           '    Memory [MiB]:              357\\n'\n",
      "           '    Schwarz Cutoff:          1E-12\\n'\n",
      "           '\\n'\n",
      "           '    OpenMP threads:              2\\n'\n",
      "           '\\n'\n",
      "           '  Minimum eigenvalue in the overlap matrix is 1.9330486283E-01.\\n'\n",
      "           '  Reciprocal condition number of the overlap matrix is '\n",
      "           '1.1340153394E-01.\\n'\n",
      "           '    Using symmetric orthogonalization.\\n'\n",
      "           '\\n'\n",
      "           '  ==> Pre-Iterations <==\\n'\n",
      "           '\\n'\n",
      "           '  SCF Guess: Core (One-Electron) Hamiltonian.\\n'\n",
      "           '\\n'\n",
      "           '   -------------------------------------------------------\\n'\n",
      "           '    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc\\n'\n",
      "           '   -------------------------------------------------------\\n'\n",
      "           '     A         14      14       6       4       4       2\\n'\n",
      "           '   -------------------------------------------------------\\n'\n",
      "           '    Total      14      14       6       4       4       2\\n'\n",
      "           '   -------------------------------------------------------\\n'\n",
      "           '\\n'\n",
      "           '  ==> Iterations <==\\n'\n",
      "           '\\n'\n",
      "           '                        Total Energy        Delta E     RMS '\n",
      "           '|[F,P]|\\n'\n",
      "           '\\n'\n",
      "           '   @UHF iter   1:  -122.71525185218563   -1.22715e+02   '\n",
      "           '1.79391e-01 DIIS\\n'\n",
      "           '   @UHF iter   2:  -126.59063030383075   -3.87538e+00   '\n",
      "           '6.44273e-02 DIIS\\n'\n",
      "           '   @UHF iter   3:  -126.80226428937958   -2.11634e-01   '\n",
      "           '3.64273e-03 DIIS\\n'\n",
      "           '   @UHF iter   4:  -126.80311673069424   -8.52441e-04   '\n",
      "           '9.89965e-04 DIIS\\n'\n",
      "           '   @UHF iter   5:  -126.80321302314502   -9.62925e-05   '\n",
      "           '2.52632e-04 DIIS\\n'\n",
      "           '   @UHF iter   6:  -126.80322114610340   -8.12296e-06   '\n",
      "           '2.50116e-05 DIIS\\n'\n",
      "           '   @UHF iter   7:  -126.80322121119170   -6.50883e-08   '\n",
      "           '9.29288e-07 DIIS\\n'\n",
      "           '   @UHF iter   8:  -126.80322121123901   -4.73079e-11   '\n",
      "           '3.30811e-08 DIIS\\n'\n",
      "           '   @UHF iter   9:  -126.80322121123905   -4.26326e-14   '\n",
      "           '3.26665e-10 DIIS\\n'\n",
      "           '  Energy and wave function converged.\\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '  ==> Post-Iterations <==\\n'\n",
      "           '\\n'\n",
      "           '   @Spin Contamination Metric:   2.269264646E-03\\n'\n",
      "           '   @S^2 Expected:                2.000000000E+00\\n'\n",
      "           '   @S^2 Observed:                2.002269265E+00\\n'\n",
      "           '   @S   Expected:                1.000000000E+00\\n'\n",
      "           '   @S   Observed:                1.000000000E+00\\n'\n",
      "           '\\n'\n",
      "           '    Orbital Energies [Eh]\\n'\n",
      "           '    ---------------------\\n'\n",
      "           '\\n'\n",
      "           '    Alpha '\n",
      "           'Occupied:                                                       \\n'\n",
      "           '\\n'\n",
      "           '       1A    -32.918381     2A     -2.132995     3A     '\n",
      "           '-1.229276  \\n'\n",
      "           '       4A     -0.990596     5A     -0.990596     6A      '\n",
      "           '0.933254  \\n'\n",
      "           '\\n'\n",
      "           '    Alpha '\n",
      "           'Virtual:                                                        \\n'\n",
      "           '\\n'\n",
      "           '       7A      1.582893     8A      1.582893     9A      '\n",
      "           '1.950613  \\n'\n",
      "           '      10A      4.962616    11A      4.984041    12A      '\n",
      "           '4.984041  \\n'\n",
      "           '      13A      5.053333    14A      5.053333  \\n'\n",
      "           '\\n'\n",
      "           '    Beta '\n",
      "           'Occupied:                                                        \\n'\n",
      "           '\\n'\n",
      "           '       1A    -32.806984     2A     -1.869633     3A     '\n",
      "           '-0.911585  \\n'\n",
      "           '       4A     -0.911585  \\n'\n",
      "           '\\n'\n",
      "           '    Beta '\n",
      "           'Virtual:                                                         \\n'\n",
      "           '\\n'\n",
      "           '       5A      0.030315     6A      1.641531     7A      '\n",
      "           '1.641531  \\n'\n",
      "           '       8A      1.850075     9A      2.132878    10A      '\n",
      "           '5.079656  \\n'\n",
      "           '      11A      5.079656    12A      5.174122    13A      '\n",
      "           '5.174122  \\n'\n",
      "           '      14A      5.209183  \\n'\n",
      "           '\\n'\n",
      "           '    Final Occupation by Irrep:\\n'\n",
      "           '              A \\n'\n",
      "           '    DOCC [     4 ]\\n'\n",
      "           '    SOCC [     2 ]\\n'\n",
      "           '\\n'\n",
      "           '  @UHF Final Energy:  -126.80322121123905\\n'\n",
      "           '\\n'\n",
      "           '   => Energetics <=\\n'\n",
      "           '\\n'\n",
      "           '    Nuclear Repulsion Energy =              0.0000000000000000\\n'\n",
      "           '    One-Electron Energy =                -179.7780642907262063\\n'\n",
      "           '    Two-Electron Energy =                  52.9748430794871581\\n'\n",
      "           '    Total Energy =                       -126.8032212112390482\\n'\n",
      "           '\\n'\n",
      "           '  UHF NO Occupations:\\n'\n",
      "           '  HONO-2 :    4  A 1.9991140\\n'\n",
      "           '  HONO-1 :    5  A 1.0000000\\n'\n",
      "           '  HONO-0 :    6  A 1.0000000\\n'\n",
      "           '  LUNO+0 :    7  A 0.0008860\\n'\n",
      "           '  LUNO+1 :    8  A 0.0001244\\n'\n",
      "           '  LUNO+2 :    9  A 0.0001244\\n'\n",
      "           '  LUNO+3 :   10  A 0.0000002\\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           'Computation Completed\\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           'Properties will be evaluated at   0.000000,   0.000000,   0.000000 '\n",
      "           '[a0]\\n'\n",
      "           '\\n'\n",
      "           'Properties computed using the SCF density matrix\\n'\n",
      "           '\\n'\n",
      "           '  Nuclear Dipole Moment: [e a0]\\n'\n",
      "           '     X:     0.0000      Y:     0.0000      Z:     0.0000\\n'\n",
      "           '\\n'\n",
      "           '  Electronic Dipole Moment: [e a0]\\n'\n",
      "           '     X:     0.0000      Y:     0.0000      Z:    -0.0000\\n'\n",
      "           '\\n'\n",
      "           '  Dipole Moment: [e a0]\\n'\n",
      "           '     X:     0.0000      Y:     0.0000      Z:    -0.0000     '\n",
      "           'Total:     0.0000\\n'\n",
      "           '\\n'\n",
      "           '  Dipole Moment: [D]\\n'\n",
      "           '     X:     0.0000      Y:     0.0000      Z:    -0.0000     '\n",
      "           'Total:     0.0000\\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '*** tstop() called on ariadne at Mon Dec  7 14:52:34 2020\\n'\n",
      "           'Module time:\\n'\n",
      "           '\\tuser time   =       0.17 seconds =       0.00 minutes\\n'\n",
      "           '\\tsystem time =       0.01 seconds =       0.00 minutes\\n'\n",
      "           '\\ttotal time  =          0 seconds =       0.00 minutes\\n'\n",
      "           'Total time:\\n'\n",
      "           '\\tuser time   =       0.17 seconds =       0.00 minutes\\n'\n",
      "           '\\tsystem time =       0.01 seconds =       0.00 minutes\\n'\n",
      "           '\\ttotal time  =          0 seconds =       0.00 minutes\\n'\n",
      "           ' MINTS: Wrapper to libmints.\\n'\n",
      "           '   by Justin Turney\\n'\n",
      "           '\\n'\n",
      "           '   Calculation information:\\n'\n",
      "           '      Number of threads:                 2\\n'\n",
      "           '      Number of atoms:                   1\\n'\n",
      "           '      Number of AO shells:               6\\n'\n",
      "           '      Number of SO shells:               6\\n'\n",
      "           '      Number of primitives:             22\\n'\n",
      "           '      Number of atomic orbitals:        15\\n'\n",
      "           '      Number of basis functions:        14\\n'\n",
      "           '\\n'\n",
      "           '      Number of irreps:                  1\\n'\n",
      "           '      Integral cutoff                 0.00e+00\\n'\n",
      "           '      Number of functions per irrep: [  14 ]\\n'\n",
      "           '\\n'\n",
      "           ' OEINTS: Overlap, kinetic, potential, dipole, and quadrupole '\n",
      "           'integrals\\n'\n",
      "           '         stored in file 35.\\n'\n",
      "           '\\n'\n",
      "           '      Computing two-electron integrals...done\\n'\n",
      "           '      Computed 794 non-zero two-electron integrals.\\n'\n",
      "           '        Stored in file 33.\\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '*** tstart() called on ariadne\\n'\n",
      "           '*** at Mon Dec  7 14:52:34 2020\\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '\\tWfn Parameters:\\n'\n",
      "           '\\t--------------------\\n'\n",
      "           '\\tWavefunction         = CCSD\\n'\n",
      "           '\\tNumber of irreps     = 1\\n'\n",
      "           '\\tNumber of MOs        = 14\\n'\n",
      "           '\\tNumber of active MOs = 14\\n'\n",
      "           '\\tAO-Basis             = NONE\\n'\n",
      "           '\\tSemicanonical        = false\\n'\n",
      "           '\\tReference            = UHF\\n'\n",
      "           '\\tPrint Level          = 1\\n'\n",
      "           '\\n'\n",
      "           '\\tIRREP\\t# MOs\\t# FZDC\\t# DOCC\\t# SOCC\\t# VIRT\\t# FZVR\\n'\n",
      "           '\\t-----\\t-----\\t------\\t------\\t------\\t------\\t------\\n'\n",
      "           '\\t A\\t   14\\t    0\\t    4\\t    2\\t    8\\t    0\\n'\n",
      "           '\\tTransforming integrals...\\n'\n",
      "           '\\tIWL integrals will be deleted.\\n'\n",
      "           '\\t(OO|OO)...\\n'\n",
      "           '\\tPresorting SO-basis two-electron integrals.\\n'\n",
      "           '\\tSorting File: SO Ints (nn|nn) nbuckets = 1\\n'\n",
      "           '\\tConstructing frozen core operators\\n'\n",
      "           '\\tStarting AA/AB first half-transformation.\\n'\n",
      "           '\\tSorting AA/AB half-transformed integrals.\\n'\n",
      "           '\\tStarting BB first half-transformation.\\n'\n",
      "           '\\tSorting BB half-transformed integrals.\\n'\n",
      "           '\\tFirst half integral transformation complete.\\n'\n",
      "           '\\tStarting AA second half-transformation.\\n'\n",
      "           '\\tStarting AB second half-transformation.\\n'\n",
      "           '\\tStarting BB second half-transformation.\\n'\n",
      "           '\\tTwo-electron integral transformation complete.\\n'\n",
      "           '\\t(OO|OV)...\\n'\n",
      "           '\\tStarting AA second half-transformation.\\n'\n",
      "           '\\tStarting AB second half-transformation.\\n'\n",
      "           '\\tStarting BB second half-transformation.\\n'\n",
      "           '\\tTwo-electron integral transformation complete.\\n'\n",
      "           '\\t(OO|VV)...\\n'\n",
      "           '\\tStarting AA second half-transformation.\\n'\n",
      "           '\\tStarting AB second half-transformation.\\n'\n",
      "           '\\tStarting BB second half-transformation.\\n'\n",
      "           '\\tTwo-electron integral transformation complete.\\n'\n",
      "           '\\t(OV|OO)...\\n'\n",
      "           '\\tStarting AA/AB first half-transformation.\\n'\n",
      "           '\\tSorting AA/AB half-transformed integrals.\\n'\n",
      "           '\\tStarting BB first half-transformation.\\n'\n",
      "           '\\tSorting BB half-transformed integrals.\\n'\n",
      "           '\\tFirst half integral transformation complete.\\n'\n",
      "           '\\tStarting AA second half-transformation.\\n'\n",
      "           '\\tStarting AB second half-transformation.\\n'\n",
      "           '\\tStarting BB second half-transformation.\\n'\n",
      "           '\\tTwo-electron integral transformation complete.\\n'\n",
      "           '\\t(OV|OV)...\\n'\n",
      "           '\\tStarting AA second half-transformation.\\n'\n",
      "           '\\tStarting AB second half-transformation.\\n'\n",
      "           '\\tStarting BB second half-transformation.\\n'\n",
      "           '\\tTwo-electron integral transformation complete.\\n'\n",
      "           '\\t(OV|VV)...\\n'\n",
      "           '\\tStarting AA second half-transformation.\\n'\n",
      "           '\\tStarting AB second half-transformation.\\n'\n",
      "           '\\tStarting BB second half-transformation.\\n'\n",
      "           '\\tTwo-electron integral transformation complete.\\n'\n",
      "           '\\t(VV|OO)...\\n'\n",
      "           '\\tStarting AA/AB first half-transformation.\\n'\n",
      "           '\\tSorting AA/AB half-transformed integrals.\\n'\n",
      "           '\\tStarting BB first half-transformation.\\n'\n",
      "           '\\tSorting BB half-transformed integrals.\\n'\n",
      "           '\\tFirst half integral transformation complete.\\n'\n",
      "           '\\tStarting AA second half-transformation.\\n'\n",
      "           '\\tStarting AB second half-transformation.\\n'\n",
      "           '\\tStarting BB second half-transformation.\\n'\n",
      "           '\\tTwo-electron integral transformation complete.\\n'\n",
      "           '\\t(VV|OV)...\\n'\n",
      "           '\\tStarting AA second half-transformation.\\n'\n",
      "           '\\tStarting AB second half-transformation.\\n'\n",
      "           '\\tStarting BB second half-transformation.\\n'\n",
      "           '\\tTwo-electron integral transformation complete.\\n'\n",
      "           '\\t(VV|VV)...\\n'\n",
      "           '\\tStarting AA second half-transformation.\\n'\n",
      "           '\\tStarting AB second half-transformation.\\n'\n",
      "           '\\tStarting BB second half-transformation.\\n'\n",
      "           '\\tTwo-electron integral transformation complete.\\n'\n",
      "           '\\tFrozen core energy     =      0.00000000000000\\n'\n",
      "           '\\n'\n",
      "           '\\tSize of irrep 0 of <AB|CD> integrals:      0.001 (MW) /      '\n",
      "           '0.006 (MB)\\n'\n",
      "           '\\tTotal:                                     0.001 (MW) /      '\n",
      "           '0.006 (MB)\\n'\n",
      "           '\\n'\n",
      "           '\\tSize of irrep 0 of <ab|cd> integrals:      0.002 (MW) /      '\n",
      "           '0.016 (MB)\\n'\n",
      "           '\\tTotal:                                     0.002 (MW) /      '\n",
      "           '0.016 (MB)\\n'\n",
      "           '\\n'\n",
      "           '\\tSize of irrep 0 of <Ab|Cd> integrals:      0.006 (MW) /      '\n",
      "           '0.051 (MB)\\n'\n",
      "           '\\tTotal:                                     0.006 (MW) /      '\n",
      "           '0.051 (MB)\\n'\n",
      "           '\\n'\n",
      "           '\\tSize of irrep 0 of <IA|BC> integrals:      0.003 (MW) /      '\n",
      "           '0.025 (MB)\\n'\n",
      "           '\\tTotal:                                     0.003 (MW) /      '\n",
      "           '0.025 (MB)\\n'\n",
      "           '\\n'\n",
      "           '\\tSize of irrep 0 of <ia|bc> integrals:      0.004 (MW) /      '\n",
      "           '0.032 (MB)\\n'\n",
      "           '\\tTotal:                                     0.004 (MW) /      '\n",
      "           '0.032 (MB)\\n'\n",
      "           '\\n'\n",
      "           '\\tSize of irrep 0 of <Ia|Bc> integrals:      0.005 (MW) /      '\n",
      "           '0.038 (MB)\\n'\n",
      "           '\\tTotal:                                     0.005 (MW) /      '\n",
      "           '0.038 (MB)\\n'\n",
      "           '\\n'\n",
      "           '\\tSize of irrep 0 of <iA|bC> integrals:      0.003 (MW) /      '\n",
      "           '0.020 (MB)\\n'\n",
      "           '\\tTotal:                                     0.003 (MW) /      '\n",
      "           '0.020 (MB)\\n'\n",
      "           '\\n'\n",
      "           '\\tSize of irrep 0 of tIjAb amplitudes:       0.002 (MW) /      '\n",
      "           '0.015 (MB)\\n'\n",
      "           '\\tTotal:                                     0.002 (MW) /      '\n",
      "           '0.015 (MB)\\n'\n",
      "           '\\n'\n",
      "           '\\tNuclear Rep. energy          =      0.00000000000000\\n'\n",
      "           '\\tSCF energy                   =   -126.80322121123905\\n'\n",
      "           '\\tOne-electron energy          =   -179.77806430130420\\n'\n",
      "           '\\tTwo-electron (AA) energy     =     14.70458801842719\\n'\n",
      "           '\\tTwo-electron (BB) energy     =      6.62664076400232\\n'\n",
      "           '\\tTwo-electron (AB) energy     =     31.64361430763565\\n'\n",
      "           '\\tTwo-electron energy          =     52.97484309006516\\n'\n",
      "           '\\tReference energy             =   -126.80322121123903\\n'\n",
      "           '\\n'\n",
      "           '*** tstop() called on ariadne at Mon Dec  7 14:52:34 2020\\n'\n",
      "           'Module time:\\n'\n",
      "           '\\tuser time   =       0.07 seconds =       0.00 minutes\\n'\n",
      "           '\\tsystem time =       0.05 seconds =       0.00 minutes\\n'\n",
      "           '\\ttotal time  =          0 seconds =       0.00 minutes\\n'\n",
      "           'Total time:\\n'\n",
      "           '\\tuser time   =       0.30 seconds =       0.00 minutes\\n'\n",
      "           '\\tsystem time =       0.06 seconds =       0.00 minutes\\n'\n",
      "           '\\ttotal time  =          0 seconds =       0.00 minutes\\n'\n",
      "           '            **************************\\n'\n",
      "           '            *                        *\\n'\n",
      "           '            *        CCENERGY        *\\n'\n",
      "           '            *                        *\\n'\n",
      "           '            **************************\\n'\n",
      "           '\\n'\n",
      "           '    Nuclear Rep. energy (wfn)     =    0.000000000000000\\n'\n",
      "           '    SCF energy          (wfn)     = -126.803221211239048\\n'\n",
      "           '    Reference energy    (file100) = -126.803221211239034\\n'\n",
      "           '\\n'\n",
      "           '    Input parameters:\\n'\n",
      "           '    -----------------\\n'\n",
      "           '    Wave function   =     CCSD\\n'\n",
      "           '    Reference wfn   =     UHF\\n'\n",
      "           '    Brueckner       =     No\\n'\n",
      "           '    Memory (Mbytes) =     500.0\\n'\n",
      "           '    Maxiter         =     50\\n'\n",
      "           '    R_Convergence   =     1.0e-07\\n'\n",
      "           '    E_Convergence   =     1.0e-06\\n'\n",
      "           '    Restart         =     Yes\\n'\n",
      "           '    DIIS            =     Yes\\n'\n",
      "           '    AO Basis        =     NONE\\n'\n",
      "           '    ABCD            =     NEW\\n'\n",
      "           '    Cache Level     =     2\\n'\n",
      "           '    Cache Type      =     LRU\\n'\n",
      "           '    Print Level     =     1\\n'\n",
      "           '    Num. of threads =     2\\n'\n",
      "           '    # Amps to Print =     10\\n'\n",
      "           '    Print MP2 Amps? =     No\\n'\n",
      "           '    Analyze T2 Amps =     No\\n'\n",
      "           '    Print Pair Ener =     No\\n'\n",
      "           '    Local CC        =     No\\n'\n",
      "           '    SCS-MP2         =     False\\n'\n",
      "           '    SCSN-MP2        =     False\\n'\n",
      "           '    SCS-CCSD        =     False\\n'\n",
      "           '\\n'\n",
      "           'MP2 correlation energy -0.1358913894509917\\n'\n",
      "           '                Solving CC Amplitude Equations\\n'\n",
      "           '                ------------------------------\\n'\n",
      "           '  Iter             Energy              RMS        T1Diag      '\n",
      "           'D1Diag    New D1Diag    D2Diag\\n'\n",
      "           '  ----     ---------------------    ---------   ----------  '\n",
      "           '----------  ----------   --------\\n'\n",
      "           '     0        -0.135891389450992    0.000e+00    0.000000    '\n",
      "           '0.000000    0.000000    0.000000\\n'\n",
      "           '     1        -0.149663322384312    4.128e-02    0.002383    '\n",
      "           '0.000000    0.000000    0.000000\\n'\n",
      "           '     2        -0.155656356326359    3.650e-02    0.003090    '\n",
      "           '0.000000    0.000000    0.000000\\n'\n",
      "           '     3        -0.164068080844577    3.527e-02    0.003520    '\n",
      "           '0.000000    0.000000    0.000000\\n'\n",
      "           '     4        -0.216622165097018    3.225e-02    0.005780    '\n",
      "           '0.000000    0.000000    0.000000\\n'\n",
      "           '     5        -0.193195644721026    1.936e-02    0.004783    '\n",
      "           '0.000000    0.000000    0.000000\\n'\n",
      "           '     6        -0.203758308943821    1.050e-02    0.005270    '\n",
      "           '0.000000    0.000000    0.000000\\n'\n",
      "           '     7        -0.202695131855012    1.268e-03    0.005221    '\n",
      "           '0.000000    0.000000    0.000000\\n'\n",
      "           '     8        -0.202778746834159    5.374e-05    0.005227    '\n",
      "           '0.000000    0.000000    0.000000\\n'\n",
      "           '     9        -0.202753160392682    5.274e-05    0.005227    '\n",
      "           '0.000000    0.000000    0.000000\\n'\n",
      "           '    10        -0.202739205974984    2.023e-05    0.005226    '\n",
      "           '0.000000    0.000000    0.000000\\n'\n",
      "           '    11        -0.202736760402902    3.143e-06    0.005226    '\n",
      "           '0.000000    0.000000    0.000000\\n'\n",
      "           '    12        -0.202736588098612    1.547e-07    0.005226    '\n",
      "           '0.000000    0.000000    0.000000\\n'\n",
      "           '    13        -0.202736590191758    5.080e-08    0.005226    '\n",
      "           '0.000000    0.000000    0.000000\\n'\n",
      "           '\\n'\n",
      "           '    Iterations converged.\\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '    Largest TIA Amplitudes:\\n'\n",
      "           '              3   0        -0.0095146864\\n'\n",
      "           '              4   1         0.0095146864\\n'\n",
      "           '              1   2        -0.0067889943\\n'\n",
      "           '              3   1        -0.0014214344\\n'\n",
      "           '              4   0        -0.0014214344\\n'\n",
      "           '              1   3         0.0008589458\\n'\n",
      "           '              0   2        -0.0002333380\\n'\n",
      "           '              0   3         0.0000409200\\n'\n",
      "           '\\n'\n",
      "           '    Largest Tia Amplitudes:\\n'\n",
      "           '              1   9         0.0063664985\\n'\n",
      "           '              1   4         0.0004591598\\n'\n",
      "           '              2   2        -0.0004273858\\n'\n",
      "           '              3   1        -0.0004273858\\n'\n",
      "           '              0   4         0.0000990269\\n'\n",
      "           '              0   9         0.0000619899\\n'\n",
      "           '              2   1        -0.0000174960\\n'\n",
      "           '              3   2         0.0000174960\\n'\n",
      "           '\\n'\n",
      "           '    Largest TIJAB Amplitudes:\\n'\n",
      "           '      4   3   1   0         0.0245529278\\n'\n",
      "           '      4   3   7   6         0.0152377345\\n'\n",
      "           '      3   1   2   0         0.0133963274\\n'\n",
      "           '      4   1   2   1        -0.0133963274\\n'\n",
      "           '      3   2   4   3         0.0129934047\\n'\n",
      "           '      4   2   5   3         0.0129934047\\n'\n",
      "           '      3   2   6   5        -0.0077520965\\n'\n",
      "           '      3   2   7   4        -0.0077520965\\n'\n",
      "           '      4   2   6   4        -0.0077520965\\n'\n",
      "           '      4   2   7   5         0.0077520965\\n'\n",
      "           '\\n'\n",
      "           '    Largest Tijab Amplitudes:\\n'\n",
      "           '      3   2   2   1         0.0251599127\\n'\n",
      "           '      3   2   6   5         0.0149921304\\n'\n",
      "           '      2   1   4   2         0.0139417960\\n'\n",
      "           '      3   1   4   1         0.0139417960\\n'\n",
      "           '      2   1   8   0         0.0113497087\\n'\n",
      "           '      3   1   7   0        -0.0113497087\\n'\n",
      "           '      3   2   8   7        -0.0073973763\\n'\n",
      "           '      2   1   8   3         0.0037252636\\n'\n",
      "           '      3   1   7   3        -0.0037252636\\n'\n",
      "           '      2   1   5   1         0.0020315509\\n'\n",
      "           '\\n'\n",
      "           '    Largest TIjAb Amplitudes:\\n'\n",
      "           '      5   2   1   0         0.5818009161\\n'\n",
      "           '      5   3   0   0        -0.5818009161\\n'\n",
      "           '      5   1   2   0        -0.1696351575\\n'\n",
      "           '      5   2   0   0        -0.0819403600\\n'\n",
      "           '      5   3   1   0        -0.0819403600\\n'\n",
      "           '      5   2   1   3         0.0776744414\\n'\n",
      "           '      5   3   0   3        -0.0776744414\\n'\n",
      "           '      2   2   1   0         0.0562488741\\n'\n",
      "           '      2   3   0   0        -0.0562488741\\n'\n",
      "           '      3   3   0   1        -0.0464653760\\n'\n",
      "           '\\n'\n",
      "           '    SCF energy       (wfn)                    = '\n",
      "           '-126.803221211239048\\n'\n",
      "           '    Reference energy (file100)                = '\n",
      "           '-126.803221211239034\\n'\n",
      "           '\\n'\n",
      "           '    Opposite-spin MP2 correlation energy      =   '\n",
      "           '-0.104628070252159\\n'\n",
      "           '    Same-spin MP2 correlation energy          =   '\n",
      "           '-0.031263319198833\\n'\n",
      "           '    Singles MP2 correlation energy            =   '\n",
      "           '-0.000000000000000\\n'\n",
      "           '    MP2 correlation energy                    =   '\n",
      "           '-0.135891389450992\\n'\n",
      "           '      * MP2 total energy                      = '\n",
      "           '-126.939112600690024\\n'\n",
      "           '\\n'\n",
      "           '    Opposite-spin CCSD correlation energy     =   '\n",
      "           '-0.172401957129736\\n'\n",
      "           '    Same-spin CCSD correlation energy         =   '\n",
      "           '-0.030334633062022\\n'\n",
      "           '    Singles CCSD correlation energy           =    '\n",
      "           '0.000000000000000\\n'\n",
      "           '    CCSD correlation energy                   =   '\n",
      "           '-0.202736590191758\\n'\n",
      "           '      * CCSD total energy                     = '\n",
      "           '-127.005957801430796\\n'\n",
      "           '\\n'\n",
      "           '\\n'\n",
      "           '    Psi4 stopped on: Monday, 07 December 2020 02:52PM\\n'\n",
      "           '    Psi4 wall time for execution: 0:00:00.71\\n'\n",
      "           '\\n'\n",
      "           '*** Psi4 exiting successfully. Buy a developer a beer!\\n',\n",
      " 'success': True,\n",
      " 'wavefunction': None}\n"
     ]
    }
   ],
   "source": [
    "atomicresult = qcng.compute(atomicinput, \"psi4\", local_options={\"memory\": 0.5, \"ncores\": 2})\n",
    "pprint.pprint(atomicresult.dict())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "atomicresult.extras['qcvars']['CCSD TOTAL ENERGY']=-127.0059578014308\n",
      "atomicresult.properties.ccsd_total_energy=-127.0059578014308\n"
     ]
    }
   ],
   "source": [
    "print(f\"{atomicresult.extras['qcvars']['CCSD TOTAL ENERGY']=}\")\n",
    "print(f\"{atomicresult.properties.ccsd_total_energy=}\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "source": [
    "## Wavefunction Results\n",
    "* well developed in Psi4 (https://github.com/psi4/psi4numpy/blob/master/Tutorials/01_Psi4NumPy-Basics/1d_wavefunction.ipynb)\n",
    "* SCF only at present in QCSchema"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "metadata": {
    "slideshow": {
     "slide_type": "fragment"
    }
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([-32.918380569165855 ,  -2.132995100493552 ,  -1.2292764705485981,\n",
       "        -0.9905964869109233,  -0.9905964869109204,   0.9332539325327035,\n",
       "         1.582893110221902 ,   1.582893110221907 ,   1.9506131626694976,\n",
       "         4.962615893615121 ,   4.984041064309092 ,   4.984041064309095 ,\n",
       "         5.053333421212122 ,   5.053333421212125 ])"
      ]
     },
     "execution_count": 23,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "wfn.epsilon_a().np"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([[ 1.0012501709247628e+00,  1.3385161764875184e-02,\n",
       "         3.2915753674940459e-17,  8.3374227971766224e-18,\n",
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       "         7.4489879157477140e-17, -2.2373839418830838e-16,\n",
       "         6.1999441173463488e-01,  1.0074157938918731e-02,\n",
       "        -2.5897228606711071e-16, -6.4799823501283319e-17,\n",
       "        -1.0309647502521734e-16, -1.5433549725656749e-16],\n",
       "       [ 2.7933526902245158e-03,  5.5433531316803697e-01,\n",
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       "        -1.2300723140630388e-18, -6.4093370366023696e-16,\n",
       "         1.5352514523781976e-16, -5.1067297679123612e-16,\n",
       "         1.5296249666099424e+00,  2.9628147383101159e-02,\n",
       "        -8.6114474614121170e-16, -1.0563085393821374e-16,\n",
       "        -4.2661683416234242e-16, -4.2484958956385455e-16],\n",
       "       [-3.3961692645530922e-03,  5.2885199331661381e-01,\n",
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       "        -1.6657453230070897e-16,  6.4476964036961120e-16,\n",
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       "        -1.5336663421039887e+00, -1.6090334860672864e-02,\n",
       "         6.8894491476625076e-18,  4.1900632853788688e-17,\n",
       "         2.9891610762149956e-16,  3.6155698421656444e-16],\n",
       "       [ 2.3224646248562196e-18,  4.7159885182419192e-17,\n",
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       "         4.0458470318813299e-02, -5.1669537295359417e-16,\n",
       "         8.8049465360616808e-01,  8.1581066996575205e-02,\n",
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       "       [ 2.2551866882490482e-17, -6.8056900506794731e-19,\n",
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       "        -7.1291193362065832e-17, -2.1915229158612027e-16],\n",
       "       [ 1.2472950796143361e-17,  1.3930027841104251e-16,\n",
       "         8.0004264457115315e-01,  3.3264801284296251e-16,\n",
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       "         4.2108880029753689e-17, -1.7522437452635227e-17],\n",
       "       [-8.5847619710206152e-19,  2.5129312258886521e-17,\n",
       "         2.5389066944310727e-17,  4.2250262410493811e-01,\n",
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       "        -1.0571257618149039e+00, -9.7946588596779766e-02,\n",
       "         7.4456319848696444e-17, -9.5492212791405436e-17,\n",
       "         2.3878630620777671e-17,  2.4453355761660031e-20,\n",
       "        -7.5999001151073284e-18,  4.9556852760901512e-17],\n",
       "       [ 3.1602425037176524e-19, -4.8410477877018648e-17,\n",
       "         1.5001354129229923e-15, -2.3645518958896328e-02,\n",
       "         4.2250262410493905e-01, -5.5601892615563124e-15,\n",
       "        -9.7946588596779530e-02,  1.0571257618149030e+00,\n",
       "         3.2958560886843869e-16, -4.1220622535024757e-16,\n",
       "        -5.5371152179246239e-18, -2.1381694907151370e-18,\n",
       "         7.9132472915209778e-17,  2.6049056972703970e-16],\n",
       "       [-9.1402687500755073e-18,  1.5458255148631339e-16,\n",
       "         3.2677542042013147e-01,  2.2007704376169735e-17,\n",
       "        -2.1749141773442036e-15, -1.0951683948426045e+00,\n",
       "        -1.9317976171474227e-16, -5.1174207876508417e-15,\n",
       "        -3.8817487859410996e-16,  5.1838760523067882e-18,\n",
       "        -3.5610947045887573e-16,  1.1479382249440149e-18,\n",
       "         1.1615826880767408e-17, -1.3913907617689070e-17],\n",
       "       [-3.5877619718262629e-04, -6.2757225102026380e-03,\n",
       "         4.8119764048235198e-18,  5.6843752622861110e-17,\n",
       "         1.3183579384750585e-17,  9.0650946767100305e-18,\n",
       "         4.1846295892099329e-17, -1.1196841613616483e-17,\n",
       "        -7.4079726984711920e-03,  4.9990559961569214e-01,\n",
       "        -7.6342672796584388e-15,  2.2867482622826240e-17,\n",
       "         1.9661427410442070e-01,  8.4341142227170585e-01],\n",
       "       [ 2.7579500920973267e-18, -9.7079010893454282e-17,\n",
       "         1.9708555171310380e-18,  1.0236382604406642e-16,\n",
       "        -1.7544768129215043e-17,  8.8535638838891017e-19,\n",
       "         1.3524695002447612e-16, -8.9319020176569485e-17,\n",
       "         2.2186433854681436e-16,  1.3273179871226289e-15,\n",
       "         6.0112094313308235e-15, -7.6206131355867214e-18,\n",
       "         9.7388762337235601e-01, -2.2703060816142306e-01],\n",
       "       [ 2.8295746422425371e-17, -4.3232901098788778e-17,\n",
       "         4.2696486402578678e-17, -1.3539569867010808e-18,\n",
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       "        -1.1967468702065907e-16,  4.7948061098377918e-18,\n",
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       "         9.9999999999999933e-01, -1.6824010782506884e-18,\n",
       "        -1.1758948779403760e-14, -2.4122196214862428e-14],\n",
       "       [-6.2141860206660370e-04, -1.0869870241874618e-02,\n",
       "         6.0044050917121919e-17, -6.3454969031139950e-17,\n",
       "         8.0450821320538481e-17, -4.7555781661106416e-17,\n",
       "         2.2405800669492453e-17,  3.4813955027840805e-16,\n",
       "        -1.2830985094835349e-02,  8.6586189752253906e-01,\n",
       "        -6.5136023744187362e-14,  7.9394090504905093e-20,\n",
       "        -1.1351530408071510e-01, -4.8694381168618778e-01],\n",
       "       [ 3.4461806473349619e-17,  5.9158509965064006e-17,\n",
       "        -1.2731061302573699e-17, -1.7408347863645556e-19,\n",
       "         2.6435329857725263e-17, -2.7504991002154563e-18,\n",
       "         1.3253603981260516e-18, -8.4239064352208003e-18,\n",
       "         4.7749024504550524e-17, -1.0029692347443864e-17,\n",
       "         1.6824010782508511e-18,  1.0000000000000002e+00,\n",
       "         2.9345597631001075e-18, -2.0978148016370829e-17]])"
      ]
     },
     "execution_count": 24,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "wfn.Ca().np"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'driver': <DriverEnum.energy: 'energy'>,\n",
      " 'extras': {},\n",
      " 'id': None,\n",
      " 'keywords': {'reference': 'uhf'},\n",
      " 'model': {'basis': 'cc-pvdz', 'method': 'ccsd'},\n",
      " 'molecule': {'atom_labels': array([''], dtype='<U1'),\n",
      "              'atomic_numbers': array([10], dtype=int16),\n",
      "              'fix_com': False,\n",
      "              'fix_orientation': False,\n",
      "              'fix_symmetry': 'c1',\n",
      "              'fragment_charges': [0.0],\n",
      "              'fragment_multiplicities': [3],\n",
      "              'fragments': [array([0], dtype=int32)],\n",
      "              'geometry': array([[0., 0., 0.]]),\n",
      "              'mass_numbers': array([20], dtype=int16),\n",
      "              'masses': array([19.9924401762]),\n",
      "              'molecular_charge': 0.0,\n",
      "              'molecular_multiplicity': 3,\n",
      "              'name': 'Ne',\n",
      "              'provenance': {'creator': 'QCElemental',\n",
      "                             'routine': 'qcelemental.molparse.from_arrays',\n",
      "                             'version': 'v0.16.0'},\n",
      "              'real': array([ True]),\n",
      "              'schema_name': 'qcschema_molecule',\n",
      "              'schema_version': 2,\n",
      "              'symbols': array(['Ne'], dtype='<U2'),\n",
      "              'validated': True},\n",
      " 'protocols': {'wavefunction': 'orbitals_and_eigenvalues'},\n",
      " 'provenance': {'creator': 'QCElemental',\n",
      "                'routine': 'qcelemental.models.results',\n",
      "                'version': 'v0.16.0'},\n",
      " 'schema_name': 'qcschema_input',\n",
      " 'schema_version': 1}\n"
     ]
    }
   ],
   "source": [
    "atomicinput = atomicinput.dict()  # immutable\n",
    "atomicinput[\"protocols\"][\"wavefunction\"] = \"orbitals_and_eigenvalues\"\n",
    "pprint.pprint(atomicinput)"
   ]
  },
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      "[-32.918380569165855   -2.132995100493552   -1.2292764705485981\n",
      "  -0.9905964869109204  -0.9905964869109233   0.9332539325327035\n",
      "   1.582893110221907    1.582893110221902    1.9506131626694976\n",
      "   5.053333421212122    4.984041064309092    4.962615893615121\n",
      "   4.984041064309095    5.053333421212125 ]\n",
      "[[ 1.0012501709247628e+00  1.3385161764875184e-02  3.2915753674940459e-17\n",
      "   8.3374227971766224e-18  1.8077138066450155e-17 -2.6652334885396105e-16\n",
      "   7.4489879157477140e-17 -2.2373839418830838e-16  6.1999441173463488e-01\n",
      "   1.0074157938918731e-02 -2.5897228606711071e-16 -6.4799823501283319e-17\n",
      "  -1.0309647502521734e-16 -1.5433549725656749e-16]\n",
      " [ 2.7933526902245158e-03  5.5433531316803697e-01 -1.2852201627427876e-18\n",
      "  -1.5171275138541860e-17 -1.2300723140630388e-18 -6.4093370366023696e-16\n",
      "   1.5352514523781976e-16 -5.1067297679123612e-16  1.5296249666099424e+00\n",
      "   2.9628147383101159e-02 -8.6114474614121170e-16 -1.0563085393821374e-16\n",
      "  -4.2661683416234242e-16 -4.2484958956385455e-16]\n",
      " [-3.3961692645530922e-03  5.2885199331661381e-01 -1.4667680227886918e-16\n",
      "  -6.5622681972916933e-17 -1.6657453230070897e-16  6.4476964036961120e-16\n",
      "  -2.2431185030176888e-16  5.8217664167514745e-16 -1.5336663421039887e+00\n",
      "  -1.6090334860672864e-02  6.8894491476625076e-18  4.1900632853788688e-17\n",
      "   2.9891610762149956e-16  3.6155698421656444e-16]\n",
      " [ 2.2551866882490482e-17 -6.8056900506794731e-19  3.6792244071943884e-15\n",
      "  -4.0458470318813382e-02  7.2291963253946623e-01  4.1612646799411368e-15\n",
      "   8.1581066996575288e-02 -8.8049465360616830e-01 -5.0343887002284478e-16\n",
      "   2.2779169520974095e-16  7.3912302583515034e-17 -2.6642990992184304e-17\n",
      "  -7.1291193362065832e-17 -2.1915229158612027e-16]\n",
      " [ 2.3224646248562196e-18  4.7159885182419192e-17 -2.5484647815697002e-17\n",
      "   7.2291963253946712e-01  4.0458470318813299e-02 -5.1669537295359417e-16\n",
      "   8.8049465360616808e-01  8.1581066996575205e-02 -9.7195292658342901e-17\n",
      "   2.3667839086928608e-17 -1.1991468493993298e-16 -1.4234261133964601e-18\n",
      "  -2.1384075339998976e-16 -7.6083020956939351e-17]\n",
      " [ 1.2472950796143361e-17  1.3930027841104251e-16  8.0004264457115315e-01\n",
      "   3.3264801284296251e-16 -3.4053982771157230e-15  8.1615424725996211e-01\n",
      "   3.2328435649921211e-17  4.4791515585469671e-15  3.4224329551730812e-16\n",
      "   1.1777484356369278e-16  3.4787087304197472e-16  1.2430223475434192e-17\n",
      "   4.2108880029753689e-17 -1.7522437452635227e-17]\n",
      " [ 3.1602425037176524e-19 -4.8410477877018648e-17  1.5001354129229923e-15\n",
      "  -2.3645518958896328e-02  4.2250262410493905e-01 -5.5601892615563124e-15\n",
      "  -9.7946588596779530e-02  1.0571257618149030e+00  3.2958560886843869e-16\n",
      "  -4.1220622535024757e-16 -5.5371152179246239e-18 -2.1381694907151370e-18\n",
      "   7.9132472915209778e-17  2.6049056972703970e-16]\n",
      " [-8.5847619710206152e-19  2.5129312258886521e-17  2.5389066944310727e-17\n",
      "   4.2250262410493811e-01  2.3645518958896449e-02  3.9694707444156300e-16\n",
      "  -1.0571257618149039e+00 -9.7946588596779766e-02  7.4456319848696444e-17\n",
      "  -9.5492212791405436e-17  2.3878630620777671e-17  2.4453355761660031e-20\n",
      "  -7.5999001151073284e-18  4.9556852760901512e-17]\n",
      " [-9.1402687500755073e-18  1.5458255148631339e-16  3.2677542042013147e-01\n",
      "   2.2007704376169735e-17 -2.1749141773442036e-15 -1.0951683948426045e+00\n",
      "  -1.9317976171474227e-16 -5.1174207876508417e-15 -3.8817487859410996e-16\n",
      "   5.1838760523067882e-18 -3.5610947045887573e-16  1.1479382249440149e-18\n",
      "   1.1615826880767408e-17 -1.3913907617689070e-17]\n",
      " [-6.2141860206660370e-04 -1.0869870241874618e-02  6.0044050917121919e-17\n",
      "  -6.3454969031139950e-17  8.0450821320538481e-17 -4.7555781661106416e-17\n",
      "   2.2405800669492453e-17  3.4813955027840805e-16 -1.2830985094835349e-02\n",
      "   8.6586189752253906e-01 -6.5136023744187362e-14  7.9394090504905093e-20\n",
      "  -1.1351530408071510e-01 -4.8694381168618778e-01]\n",
      " [ 2.7579500920973267e-18 -9.7079010893454282e-17  1.9708555171310380e-18\n",
      "   1.0236382604406642e-16 -1.7544768129215043e-17  8.8535638838891017e-19\n",
      "   1.3524695002447612e-16 -8.9319020176569485e-17  2.2186433854681436e-16\n",
      "   1.3273179871226289e-15  6.0112094313308235e-15 -7.6206131355867214e-18\n",
      "   9.7388762337235601e-01 -2.2703060816142306e-01]\n",
      " [-3.5877619718262629e-04 -6.2757225102026380e-03  4.8119764048235198e-18\n",
      "   5.6843752622861110e-17  1.3183579384750585e-17  9.0650946767100305e-18\n",
      "   4.1846295892099329e-17 -1.1196841613616483e-17 -7.4079726984711920e-03\n",
      "   4.9990559961569214e-01 -7.6342672796584388e-15  2.2867482622826240e-17\n",
      "   1.9661427410442070e-01  8.4341142227170585e-01]\n",
      " [ 2.8295746422425371e-17 -4.3232901098788778e-17  4.2696486402578678e-17\n",
      "  -1.3539569867010808e-18 -1.0807126900176732e-16 -1.1095701052079027e-16\n",
      "  -1.1967468702065907e-16  4.7948061098377918e-18 -2.9313479473817565e-16\n",
      "   5.9995330282506342e-14  9.9999999999999933e-01 -1.6824010782506884e-18\n",
      "  -1.1758948779403760e-14 -2.4122196214862428e-14]\n",
      " [ 3.4461806473349619e-17  5.9158509965064006e-17 -1.2731061302573699e-17\n",
      "  -1.7408347863645556e-19  2.6435329857725263e-17 -2.7504991002154563e-18\n",
      "   1.3253603981260516e-18 -8.4239064352208003e-18  4.7749024504550524e-17\n",
      "  -1.0029692347443864e-17  1.6824010782508511e-18  1.0000000000000002e+00\n",
      "   2.9345597631001075e-18 -2.0978148016370829e-17]]\n"
     ]
    }
   ],
   "source": [
    "atomicresult = qcng.compute(atomicinput, \"psi4\", local_options={\"memory\": 0.5, \"ncores\": 2})\n",
    "#pprint.pprint(atomicresult.dict())\n",
    "print(atomicresult.wavefunction.scf_eigenvalues_a)\n",
    "print(atomicresult.wavefunction.scf_orbitals_a)  # transformed to CCA"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "slideshow": {
     "slide_type": "slide"
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   "source": [
    "# When to use each input mode\n",
    "\n",
    "### Psithon\n",
    "* new user who doesn't know Python syntax and who will never need to\n",
    "* users running individual, independent jobs and writing input by hand\n",
    "* tests found at https://github.com/psi4/psi4/tree/master/tests\n",
    "\n",
    "### QCSchema\n",
    "* machines formulating, running, and harvesting jobs\n",
    "* users running non-interactive and independent jobs through Python\n",
    "* tests found at https://github.com/psi4/psi4/tree/master/tests/json\n",
    "\n",
    "### PsiAPI\n",
    "* everyone else\n",
    "* at the cost of a few more quotes and `psi4.`s, avoid the DSL\n",
    "* tests found at https://github.com/psi4/psi4/tree/master/tests/pytests"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "metadata": {
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     "slide_type": "slide"
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   },
   "outputs": [],
   "source": [
    "# to keynote"
   ]
  }
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