CASPT3/Data/archive/thioacetone_cas5pt3_avtz_S0min_sa2_1A2_triplet.inp

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2022-03-16 12:56:46 +01:00
***,thioacetone, CASPT3(6,5)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation including sigma and sigma* CO
memory,2000,m
file,2,thioacet_sa2cas5_avtz_3a2.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
10
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 0.00000000 0.68476030
C 0.00000000 2.38541696 2.20685096
C 0.00000000 -2.38541696 2.20685096
S 0.00000000 0.00000000 -2.39920303
H 0.00000000 4.04609254 1.00090614
H 0.00000000 -4.04609254 1.00090614
H 1.65894780 2.42602225 3.43712000
H -1.65894780 2.42602225 3.43712000
H 1.65894780 -2.42602225 3.43712000
H -1.65894780 -2.42602225 3.43712000}
BASIS=AVTZ
INT
{MULTI
occ,11,4,6,1
closed,9,2,5,1
wf,40,1,0
wf,40,4,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,40,1,0}
{RS3,shift=0.3
wf,40,4,2}
{RS3,shift=0.3,ipea=0.25
wf,40,1,0}
{RS3,shift=0.3,ipea=0.25
wf,40,4,2}
---