***,isobutene, CASPT3(4,5)/aug-cc-pVTZ 1A1,2A1 calculation including sigma CC and sigma* CC and 3px
memory,2000,m
file,2,isobut_sa2cas5_avtz_a1.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
12
CC3/aug-cc-pVTZ S0 optimised geometry
C   0.00000000   0.00000000   2.70790758
C   0.00000000   0.00000000   0.18431282
C   0.00000000   2.39894572  -1.32482735
C   0.00000000  -2.39894572  -1.32482735
H   0.00000000   1.74848405   3.76691310
H   0.00000000  -1.74848405   3.76691310
H   0.00000000   4.05897160  -0.10582007
H   0.00000000  -4.05897160  -0.10582007
H   1.66026992   2.48337908  -2.55086178
H  -1.66026992   2.48337908  -2.55086178
H   1.66026992  -2.48337908  -2.55086178
H  -1.66026992  -2.48337908  -2.55086178}

BASIS=AVTZ

INT

{MULTI
occ,9,4,5,1
closed,7,1,5,1
wf,32,1,0
state,2
canonical
print,orbitals,civector}

{RS3,shift=0.3
wf,32,1,0}

{RS3,shift=0.3
wf,32,1,0
state,1,2}

{RS3,shift=0.3,ipea=0.25
wf,32,1,0}

{RS3,shift=0.3,ipea=0.25
wf,32,1,0
state,1,2}
---