CASPT3/Data/archive/glyoxal_cas12pt3_avtz_S0min_sa2_1Bg_triplet.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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***,Glyoxal, CASPT3(14,12)/aug-cc-pVTZ 1Ag and triplet 1Bg calculation
memory,8000,m
file,2,glyoxal_sa2cas12_avtz_3bg.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
6
CC3/aug-cc-pVTZ S0 optimised geometry
C 1.21360282 0.75840215 0.00000000
C -1.21360282 -0.75840215 0.00000000
O 3.25581408 -0.26453186 0.00000000
O -3.25581408 0.26453186 0.00000000
H 0.96135276 2.81883243 0.00000000
H -0.96135276 -2.81883243 0.00000000}
BASIS=AVTZ
INT
{MULTI
occ,8,2,8,2
closed,4,0,4,0
wf,30,1,0
wf,30,4,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,30,1,0}
{RS3,shift=0.3
wf,30,4,2}
{RS3,shift=0.3,ipea=0.25
wf,30,1,0}
{RS3,shift=0.3,ipea=0.25
wf,30,4,2}
---