CASPT3/Data/archive/ketene_cas9pt3_avtz_S0min_sa2_1A2_triplet.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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***,ketene, CASPT3(10,9)/aug-cc-pVTZ S0, triplet 1A2 calculation (complete valence pi active space + sigma CC/CO)
memory,2000,m
file,2,ketene_sa2cas9_avtz_3a2.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
5
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 0.00000000 -2.44810151
C 0.00000000 0.00000000 0.03498545
O 0.00000000 0.00000000 2.23663914
H 0.00000000 1.77432079 -3.43705988
H 0.00000000 -1.77432079 -3.43705988}
BASIS=AVTZ
INT
{MULTI
occ,9,3,3,0
closed,5,0,1,0
wf,22,1,0
wf,22,4,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,22,1,0}
{RS3,shift=0.3
wf,22,4,2}
{RS3,shift=0.3,ipea=0.25
wf,22,1,0}
{RS3,shift=0.3,ipea=0.25
wf,22,4,2}
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