***,pyrimidine, CASPT3(6,9)/aug-cc-pVTZ 1A1 and triplet 1A1 calculation adding 3 3px
memory,2000,m
file,2,pyrim_sa2cas9_avtz_3a1.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
10
CC3/aug-cc-pVTZ S0 optimised geometry
C  0.00000000  0.00000000  2.41518350
C  0.00000000 -0.00000000 -2.60410885
C  0.00000000  2.23272561 -1.22869402
C  0.00000000 -2.23272561 -1.22869402
N  0.00000000  2.26214196  1.29619742
N  0.00000000 -2.26214196  1.29619742
H  0.00000000  0.00000000  4.45780256
H  0.00000000  0.00000000 -4.64120942
H  0.00000000  4.05149341 -2.16351748
H  0.00000000 -4.05149341 -2.16351748}

BASIS=AVTZ

INT

{MULTI
occ,11,6,7,3
closed,11,0,7,0
wf,42,1,0
wf,42,1,2
canonical
print,orbitals,civector}

{RS3,shift=0.3
wf,42,1,0}

{RS3,shift=0.3
wf,42,1,2}

{RS3,shift=0.3,ipea=0.25
wf,42,1,0}

{RS3,shift=0.3,ipea=0.25
wf,42,1,2}
---