CASPT3/Data/archive/c3_cas12pt3_avtz_S0min_sa3_delta_ipea.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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***,C3, CASPT3(12,12)/aug-cc-pVTZ calculation between X Sigma(+)(g) and 1Delta states with IPEA
memory,800,m
GEOMTYP=xyz
BOHR
GEOMETRY={
C 0.0000000000 0.0000000000 0.0000000000
C 0.0000000000 0.0000000000 2.4534561343
C 0.0000000000 0.0000000000 -2.4534561343}
BASIS=AVTZ
INT
{MULTI
occ,5,2,2,0,4,1,1,0
closed,2,0,0,0,1,0,0,0
wf,18,1,0
state,2
lquant,0,2
wf,18,4,0
lquant,2
expec2,lzz
canonical
print,orbitals,civector}
{RS3,shift=0.3,ipea=0.25
wf,18,1,0
state,2}
---