CASPT3/Data/archive/pyrazine_cas9pt3_avtz_S0min_sa4_3B1u_3px.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

61 lines
1003 B
Plaintext

***,pyrazine, CASPT3/aug-cc-pVTZ 1Ag,1B1u-3B1u calculation adding three 3px
memory,2000,m
file,2,pyrazine_sa4cas9_b1u.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
10
CC3/aug-cc-pVTZ S0 optimised geometry
N -0.00000000 0.00000000 -2.66620111
N 0.00000000 0.00000000 2.66620111
C -0.00000000 2.13188686 -1.31510863
C -0.00000000 -2.13188686 -1.31510863
C 0.00000000 2.13188686 1.31510863
C 0.00000000 -2.13188686 1.31510863
H -0.00000000 3.88751412 -2.35234226
H -0.00000000 -3.88751412 -2.35234226
H 0.00000000 3.88751412 2.35234226
H -0.00000000 -3.88751412 2.35234226}
BASIS=AVTZ
INT
{MULTI
occ,6,4,4,1,5,2,3,2
closed,6,0,4,0,5,0,3,0
wf,42,1,0
wf,42,5,0
state,3
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,42,1,0}
{RS3,shift=0.3
wf,42,5,0}
{RS3,shift=0.3
wf,42,5,0
state,1,2}
{RS3,shift=0.3
wf,42,5,0
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25
wf,42,5,0}
{RS3,shift=0.3,ipea=0.25
wf,42,5,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,42,5,0
state,1,3}
---