CASPT3/Data/archive/thiopropynal_cas7pt3_avtz_S0min_sa2_1As.inp

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2022-03-16 12:56:46 +01:00
***,thiopropynal, CASPT3(8,7)/aug-cc-pVTZ 1Ap,1As calculation
memory,2000,m
file,2,thioprop_sa2cas7_avtz_as.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
6
CC3/aug-cc-pVTZ S0 optimised geometry
C -0.00382924 0.00000000 -1.25249909
C -2.27832423 0.00000000 0.15152736
C -4.26309583 0.00000000 1.29548793
S 2.81920288 0.00000000 -0.00828974
H -0.23056990 0.00000000 -3.28862183
H -5.97712967 0.00000000 2.33206931}
BASIS=AVTZ
INT
{MULTI
occ,16,5
closed,13,1
wf,36,1,0
wf,36,2,0
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,36,1,0}
{RS3,shift=0.3
wf,36,2,0}
{RS3,shift=0.3,ipea=0.25
wf,36,1,0}
{RS3,shift=0.3,ipea=0.25
wf,36,2,0}
---