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MeOH_OHrad_example.in
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MeOH_OHrad_example.in
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***
gthresh,oneint=1.d-14
gthresh,twoint=1.d-14
gthresh,compress=1.d-14
gthresh,energy=1.d-10
memory,100,M
set,charge=0
symmetry,nosym
angstrom
geometry={
8
-191.02579856
H -11.57219448 -16.16480812 14.14720090
H -0.41590302 -0.04918194 -1.02332925
H -0.17505324 1.00879099 0.40275577
H 1.59777508 -1.08220220 -0.34014820
H 71.60420335 100.02149638 -87.53733373
O 71.14053982 99.37382043 -86.97049733
O 1.41818588 -0.20233643 0.00937983
C 0.00000000 0.00000000 0.00000000
}
proc manyhf
SCF_E_NAME(1)='ROHF_AVDZ_E'
SCF_E_NAME(2)='PBE0_MINAO_E'
SCF_E_NAME(3)='PBE_MINAO_E'
SCF_E_NAME(4)='PBE_MINAO_ROT_E'
SCF_E_NAME(5)='PBE_AVDZ_UHF_E'
SCF_E_NAME(6)='PBE0_MINAO_ROT_E'
SCF_E_NAME(7)='PBE_MINAO_ANION_E'
SCF_E_NAME(8)='PBE_VDZ_E'
SCF_GUESS_WF_REC(1)=8000
SCF_GUESS_WF_REC(2)=8001
SCF_GUESS_WF_REC(3)=8002
SCF_GUESS_WF_REC(4)=8003
SCF_GUESS_WF_REC(5)=8004
SCF_GUESS_WF_REC(6)=8005
SCF_GUESS_WF_REC(7)=8006
SCF_GUESS_WF_REC(8)=8007
SCF_E_WF_REC(1)=9000
SCF_E_WF_REC(2)=9001
SCF_E_WF_REC(3)=9002
SCF_E_WF_REC(4)=9003
SCF_E_WF_REC(5)=9004
SCF_E_WF_REC(6)=9005
SCF_E_WF_REC(7)=9006
SCF_E_WF_REC(8)=9007
basis=MINAO
SCF_GUESS_IDX=2
{rks,PBE0,ACCU=1.d-18,energy=1.d-10,maxiter=150,nitord=148; start,atden; save,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX);NOENEST}
{rhf,ACCU=1.d-18,energy=1.d-10,maxiter=150,nitord=148; start,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX); save,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX);NOENEST}
SCF_GUESS_IDX=3
{rks,PBE,ACCU=1.d-18,energy=1.d-10,maxiter=150,nitord=148; start,atden; save,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX);NOENEST}
{rhf,ACCU=1.d-18,energy=1.d-10,maxiter=150,nitord=148; start,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX); save,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX);NOENEST}
SCF_GUESS_IDX=4
{rks,PBE,ACCU=1.d-18,energy=1.d-10,maxiter=150,nitord=148; start,atden; save,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX); rotate,13.1,14.1;NOENEST}
{rhf,ACCU=1.d-18,energy=1.d-10,maxiter=150,nitord=148; start,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX); save,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX);NOENEST}
SCF_GUESS_IDX=6
{rks,PBE0,ACCU=1.d-18,energy=1.d-10,maxiter=150,nitord=148; start,atden; save,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX); rotate,13.1,14.1;NOENEST}
{rhf,ACCU=1.d-18,energy=1.d-10,maxiter=150,nitord=148; start,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX); save,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX);NOENEST}
SCF_GUESS_IDX=7
set,charge=-1
{ks,PBE,ACCU=1.d-18,energy=1.d-10,maxiter=150,nitord=148; start,atden; save,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX);NOENEST}
set,charge=0
basis=cc-pVDZ
SCF_GUESS_IDX=8
{rks,PBE,ACCU=1.d-18,energy=1.d-10,maxiter=150,nitord=148; start,atden; save,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX);NOENEST}
basis=aug-cc-pVDZ
SCF_GUESS_IDX=1
{rhf,ACCU=1.d-18,energy=1.d-10,maxiter=150,nitord=148; start,atden; save,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX);NOENEST}
SCF_GUESS_IDX=5
{uks,PBE0,ACCU=1.d-18,energy=1.d-10,maxiter=150,nitord=148; start,atden; save,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX);NOENEST}
{uhf,ACCU=1.d-18,energy=1.d-10,maxiter=150,nitord=148; start,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX); save,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX);NOENEST}
IF(STATUS.NE.1) THEN
{uhf,ACCU=1.d-18,energy=1.d-10,maxiter=50,nitord=48; start,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX); save,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX);NOENEST}
ENDIF
IF(STATUS.NE.1) THEN
{uhf,ACCU=1.d-18,energy=1.d-10,maxiter=150,nitord=148; start,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX); save,1.3+$SCF_GUESS_WF_REC(SCF_GUESS_IDX);NOENEST}
ENDIF
DO I=1,#SCF_E_NAME
show,SCF_E_NAME(I)
{rhf,ACCU=1.d-18,energy=1.d-10,maxiter=150,nitord=148; start,1.3+$SCF_GUESS_WF_REC(I); save,7000.3;NOENEST}
{rhf,ACCU=1.d-18,energy=1.d-10,maxiter=50,nitord=48; start,7000.3; save,7000.3;NOENEST}
IF(STATUS.NE.1) THEN
{rhf,ACCU=1.d-18,energy=1.d-10,maxiter=50,nitord=48; start,7000.3; save,7000.3;NOENEST}
ENDIF
IF(STATUS.NE.1) THEN
{rhf,ACCU=1.d-18,energy=1.d-10,maxiter=50,nitord=48; start,7000.3; save,7000.3;NOENEST}
ENDIF
IF(STATUS.NE.1) THEN
{rhf,ACCU=1.d-18,energy=1.d-10,maxiter=250,nitord=248; ipol,'DIIS',120,1,30; start,7000.3; save,7000.3;NOENEST}
ENDIF
IF(STATUS.EQ.1) THEN
{rhf,ACCU=1.d-18,energy=1.d-10,maxiter=50,nitord=48; start,7000.3; save,1.3+$SCF_E_WF_REC(I)}
SCF_E(I)=ENERGY(1)
ELSE
SCF_E(I)=123456.7
ENDIF
ENDDO
TABLE, SCF_E_NAME, SCF_E
SCF_E_MIN=MIN(SCF_E(1), SCF_E(2), SCF_E(3), SCF_E(4), SCF_E(5), SCF_E(6), SCF_E(7), SCF_E(8))
IF( SCF_E_MIN.GT.0.0 )THEN
TEXT,Could not find a way to converge SCF, aborting
STOP
ENDIF
DO I=1,#SCF_E
IF(SCF_E(I).LE.SCF_E_MIN) SCF_E_MIN_IDX=I
ENDDO
IF(SCF_E(SCF_E_MIN_IDX).GE.0.0) THEN
TEXT,Something must have went very wrong, aborting
STOP
ENDIF
basis=aug-cc-pVDZ
{rhf,ACCU=1.d-18,energy=1.d-10,maxiter=50,nitord=48; start,1.3+$SCF_E_WF_REC(SCF_E_MIN_IDX)}
IF(STATUS.NE.1) THEN
{rhf,ACCU=1.d-18,energy=1.d-10,maxiter=50,nitord=48}
ENDIF
IF(STATUS.NE.1) THEN
{rhf,ACCU=1.d-18,energy=1.d-10,maxiter=50,nitord=48}
ENDIF
{RCCSD;THRESH,ENERGY=1.d-10,COEFF=5.d-7;maxit,100}
put,xyz,pesrecalc171.xyz,new
endproc
manyhf
---