CASPT3/Data/archive/streptocyanine_cas7pt3_avtz_S0min_sa2_1B2_triplet.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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***,streptocyanine, CASPT3(8,7)/aug-cc-pVTZ calculation of S0 and triplet 1B2 (valence pi + sigma CN)
memory,2000,m
file,2,strepto_sa2cas7_avtz_3b2.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
C 0.00000000 0.00000000 0.80488833
N 0.00000000 2.19423463 -0.33580561
N 0.00000000 -2.19423463 -0.33580561
H 0.00000000 0.00000000 2.84436959
H 0.00000000 2.36978315 -2.23371976
H 0.00000000 -2.36978315 -2.23371976
H 0.00000000 3.79412648 0.69399206
H 0.00000000 -3.79412648 0.69399206}
BASIS=AVTZ
INT
{MULTI
occ,7,2,5,1
closed,5,0,3,0
wf,24,1,0
wf,24,3,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,24,1,0}
{RS3,shift=0.3
wf,24,3,2}
{RS3,shift=0.3,ipea=0.25
wf,24,1,0}
{RS3,shift=0.3,ipea=0.25
wf,24,3,2}
---