CASPT3/Data/archive/pyridine_cas10pt3_avtz_S0min_sa3_2B2_triplet.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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***,pyridine, CASPT3(6,10)/aug-cc-pVTZ 1A1 and triplet 1B2(pi,pi*),2B2(pi,pi*) calculation using 4 3px
memory,3000,m
file,2,pyrid_sa3cas10_avtz_3b2.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,11,7,7,3
closed,11,0,7,0
wf,42,1,0
wf,42,3,2
state,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,42,1,0}
{RS3,shift=0.3
wf,42,3,2}
{RS3,shift=0.3
wf,42,3,2
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25
wf,42,3,2}
{RS3,shift=0.3,ipea=0.25
wf,42,3,2
state,1,2}
---