CASPT3/Data/archive/thiophene_cas7pt3_avtz_S0min_sa3_2B1.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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***,thiophene, CASPT3(6,7)/aug-cc-pVTZ 1A1,1B1,2B1 calculation
memory,2000,m
file,2,thiophene_sa3cas7_avtz_b1.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
9
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 2.33342542 -0.09858421
C 0.00000000 -2.33342542 -0.09858421
C 0.00000000 1.34371718 -2.48297725
C 0.00000000 -1.34371718 -2.48297725
S 0.00000000 0.00000000 2.17250692
H 0.00000000 4.29028016 0.44577296
H 0.00000000 -4.29028016 0.44577296
H 0.00000000 2.48760051 -4.16768392
H 0.00000000 -2.48760051 -4.16768392}
BASIS=AVTZ
INT
{MULTI
occ,12,4,8,2
closed,11,1,7,0
wf,44,1,0
wf,44,2,0
state,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,44,1,0}
{RS3,shift=0.3
wf,44,2,0}
{RS3,shift=0.3
wf,44,2,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,44,1,0}
{RS3,shift=0.3,ipea=0.25
wf,44,2,0}
{RS3,shift=0.3,ipea=0.25
wf,44,2,0
state,1,2}
---