CASPT3/Data/archive/c3nh_cas8pt3_avtz_S0min_sigma.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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***,C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Sigma(-) states
memory,1000,m
file,2,c3nh_cas8_avtz_stv2.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
C 0.00000000 0.00000000 -3.59120182
C 0.00000000 0.00000000 -1.30693904
C 0.00000000 0.00000000 1.28880240
N 0.00000000 0.00000000 3.48692211
H 0.00000000 0.00000000 -5.59619886}
BASIS=AVTZ
INT
{MULTI
occ,9,4,4,0
closed,9,0,0,0
pspace,1.0
wf,26,1,0
wf,26,4,0
expec2,lzz
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,26,1,0}
{RS3,shift=0.3
wf,26,4,0}
{RS3,shift=0.3,ipea=0.25
wf,26,1,0}
{RS3,shift=0.3,ipea=0.25
wf,26,4,0}
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