***,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}
---