CASPT3/Data/archive/benzene_cas9pt3_avtz_S0min_sa4_1B1u.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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***,benzene, NEVPT2(6,9)/aug-cc-pVTZ 1A1g and 1B1u,2E1u(Rydberg) calculation
memory,2000,m
file,2,benz_sa4cas9_avtz_b1u.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
12
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 2.63144965 0.00000000
C -2.27890225 1.31572483 0.00000000
C -2.27890225 -1.31572483 0.00000000
C 0.00000000 -2.63144965 0.00000000
C 2.27890225 -1.31572483 0.00000000
C 2.27890225 1.31572483 0.00000000
H -4.04725813 2.33668557 0.00000000
H -4.04725813 -2.33668557 0.00000000
H 0.00000000 -4.67337115 0.00000000
H 4.04725813 -2.33668557 0.00000000
H 4.04725813 2.33668557 0.00000000
H 0.00000000 4.67337115 0.00000000}
BASIS=AVTZ
INT
{MULTI
occ,6,4,5,3,4,1,2,2
closed,6,4,5,3,0,0,0,0
wf,42,1,0
wf,42,2,0
state,2
weight,0,1
wf,42,3,0
state,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,42,1,0}
{RS3,shift=0.3
wf,42,2,0
state,1,2}
{RS3,shift=0.3
wf,42,3,0}
{RS3,shift=0.3
wf,42,3,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25
wf,42,2,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,42,3,0}
{RS3,shift=0.3,ipea=0.25
wf,42,3,0
state,1,2}
---