CASPT3/Data/archive/pyridazine_cas9pt3_avtz_S0min_sa2_B2pipis.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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***,pyridazine, CASPT3(6,9)/aug-cc-pVTZ 1A1,2B2(pi,pi*) calculation adding 3 3px
memory,2000,m
file,2,pyrid_sa2cas9_avtz_b2.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
10
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 1.30150855 -2.31552865
C 0.00000000 -1.30150855 -2.31552865
C 0.00000000 2.49271907 0.03513416
C 0.00000000 -2.49271907 0.03513416
N 0.00000000 1.26228251 2.23104685
N 0.00000000 -1.26228251 2.23104685
H 0.00000000 4.52804172 0.19299731
H 0.00000000 -4.52804172 0.19299731
H 0.00000000 2.39011496 -4.03967703
H 0.00000000 -2.39011496 -4.03967703}
BASIS=AVTZ
INT
{MULTI
occ,10,5,8,4
closed,10,0,8,0
wf,42,1,0
wf,42,3,0
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,42,1,0}
{RS3,shift=0.3
wf,42,3,0}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25
wf,42,3,0}
---