***,thiophene, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation
memory,2000,m
file,2,thiophene_sa2cas6_avtz_3a2.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,12,4,7,2
closed,11,1,7,0
wf,44,1,0
wf,44,4,2
canonical
print,orbitals,civector}

{RS3,shift=0.3
wf,44,1,0}

{RS3,shift=0.3
wf,44,4,2}

{RS3,shift=0.3,ipea=0.25
wf,44,1,0}

{RS3,shift=0.3,ipea=0.25
wf,44,4,2}
---