CASPT3/Data/archive/acetone_cas6pt3_avtz_S0min_sa3_2A2.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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***,acetone, CASPT3(6,6)/aug-cc-pVTZ 1A1,1A2,2A2 calculation including sigma and sigma* CO and 3px
memory,2000,m
file,2,acet_sa3cas6_avtz_au.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
10
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 0.00000000 0.18807702
C 0.00000000 2.42007545 -1.31764698
C 0.00000000 -2.42007545 -1.31764698
O 0.00000000 0.00000000 2.48269094
H 0.00000000 4.03690733 -0.05185132
H 0.00000000 -4.03690733 -0.05185132
H 1.66061256 2.48420530 -2.53995285
H -1.66061256 2.48420530 -2.53995285
H 1.66061256 -2.48420530 -2.53995285
H -1.66061256 -2.48420530 -2.53995285}
BASIS=AVTZ
INT
{MULTI
occ,9,4,5,1
closed,7,1,4,1
wf,32,1,0
wf,32,4,0
state,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,32,1,0}
{RS3,shift=0.3
wf,32,4,0}
{RS3,shift=0.3
wf,32,4,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,32,1,0}
{RS3,shift=0.3,ipea=0.25
wf,32,4,0}
{RS3,shift=0.3,ipea=0.25
wf,32,4,0
state,1,2}
---