CASPT3/Data/archive/imidazole_cas7pt3_avtz_S0min_sa4_3As.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

60 lines
963 B
Plaintext

***,imidazole, CASPT3(8,7)/aug-cc-pVTZ 1A',1A'',2A'',3A'' calculation
memory,2000,m
file,2,imid_sa4cas7_avtz_as.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
9
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.41662795 2.06006259 0.00000000
C -1.52618386 -1.62343163 0.00000000
C 1.04160471 -1.93007427 0.00000000
N -1.90345764 0.94914956 0.00000000
N 2.24215443 0.38083431 0.00000000
H 0.65501634 4.07748278 0.00000000
H -3.57500545 1.84103166 0.00000000
H -3.06363894 -2.94559167 0.00000000
H 2.08673940 -3.67001102 0.00000000}
BASIS=AVTZ
INT
{MULTI
occ,16,5
closed,14,0
wf,36,1,0
wf,36,2,0
state,3
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,36,1,0}
{RS3,shift=0.3
wf,36,2,0}
{RS3,shift=0.3
wf,36,2,0
state,1,2}
{RS3,shift=0.3
wf,36,2,0
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,36,1,0}
{RS3,shift=0.3,ipea=0.25
wf,36,2,0}
{RS3,shift=0.3,ipea=0.25
wf,36,2,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,36,2,0
state,1,3}
---