CASPT3/Data/archive/pyridine_cas7pt3_avtz_S0min_sa2_A2_triplet.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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869 B
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***,pyridine, CASPT3(8,7)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation
memory,2000,m
file,2,pyrid_sa2cas7_avtz_3a2.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
11
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 0.00000000 -2.66451139
C 0.00000000 2.25494985 -1.32069889
C 0.00000000 -2.25494985 -1.32069889
C 0.00000000 2.15398594 1.30669632
C 0.00000000 -2.15398594 1.30669632
N 0.00000000 0.00000000 2.62778932
H 0.00000000 0.00000000 -4.70641516
H 0.00000000 4.05768507 -2.27625442
H 0.00000000 -4.05768507 -2.27625442
H 0.00000000 3.88059079 2.40341581
H 0.00000000 -3.88059079 2.40341581}
BASIS=AVTZ
INT
{MULTI
occ,11,4,7,2
closed,10,0,7,0
wf,42,1,0
wf,42,4,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,42,1,0}
{RS3,shift=0.3
wf,42,4,2}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25
wf,42,4,2}
---