CASPT3/Data/archive/butadiene_cas12pt3_avtz_S0min_sa3_2Au.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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***,trans-butadiene, CASPT3(10,12)/aug-cc-pVTZ 1Ag,1Au,2Au calculation
memory,8000,m
file,2,buta_sa3cas12_avtz_au.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
10
CC3/aug-cc-pVTZ S0 optimised geometry
C 1.14656244 0.00000000 0.75468820
C -1.14656244 0.00000000 -0.75468820
C 3.48132647 0.00000000 -0.22482805
C -3.48132647 0.00000000 0.22482805
H 0.90770978 0.00000000 2.78883925
H -0.90770978 0.00000000 -2.78883925
H 3.77525814 0.00000000 -2.24895470
H -3.77525814 0.00000000 2.24895470
H 5.13664967 0.00000000 0.96861890
H -5.13664967 0.00000000 -0.96861890}
BASIS=AVTZ
INT
{MULTI
occ,8,2,10,2
closed,5,0,5,0
wf,30,1,0
wf,30,2,0
state,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,30,1,0}
{RS3,shift=0.3
wf,30,2,0}
{RS3,shift=0.3
wf,30,2,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,30,1,0}
{RS3,shift=0.3,ipea=0.25
wf,30,2,0}
{RS3,shift=0.3,ipea=0.25
wf,30,2,0
state,1,2}
---