luciferin.nw

echo

start luciferin

permanent_dir /dtemp/nwchem_user

memory stack 1300 mb heap 100 mb global 3400 mb noverify

geometry units angstrom noautosym
C      0.000   0.000   0.000
C      1.398   0.000   0.000
C      2.147   1.179   0.000
C      1.492   2.414   0.000
C      0.091   2.432  -0.001
C     -0.648   1.241   0.000
O     -2.009   1.292  -0.001
N      3.606   0.969   0.009
C      3.943  -0.313   0.016
S      2.523  -1.339   0.013
C      5.328  -0.806   0.065
N      5.645  -2.082   0.185
S      6.720   0.245   0.195
C      7.830  -1.081   0.760
C      7.120  -2.370   0.276
C      7.621  -2.737  -1.102
O      7.573  -3.895  -1.478
O      8.147  -1.792  -1.900
H     -0.566  -0.932   0.003
H      2.060   3.344   0.002
H     -0.434   3.387   0.000
H     -2.330   1.314   0.907
H      7.875  -1.070   1.849
H      8.829  -0.984   0.335
H      7.312  -3.191   0.966
H      9.092  -1.994  -2.067
end

basis spherical
 * library aug-cc-pvdz
end

set lindep:n_dep 0

scf
   singlet
   thresh 1.e-8
   maxiter 200
end

tce
   ccsd
   freeze atomic
   2eorb
   2emet 13
   maxiter 100
   tilesize 40
   attilesize 45
   thresh 1.0d-5
   lshift 0.2
end

task tce energy