CASPT3/Data/archive/pyrimidine_cas9pt3_avtz_S0min_sa2_B2.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

44 lines
811 B
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***,pyrimidine, CASPT3(6,9)/aug-cc-pVTZ 1A1,1B2 calculation adding 3 3px
memory,2000,m
file,2,pyrim_sa2cas9_avtz_b2.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
10
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 0.00000000 2.41518350
C 0.00000000 -0.00000000 -2.60410885
C 0.00000000 2.23272561 -1.22869402
C 0.00000000 -2.23272561 -1.22869402
N 0.00000000 2.26214196 1.29619742
N 0.00000000 -2.26214196 1.29619742
H 0.00000000 0.00000000 4.45780256
H 0.00000000 0.00000000 -4.64120942
H 0.00000000 4.05149341 -2.16351748
H 0.00000000 -4.05149341 -2.16351748}
BASIS=AVTZ
INT
{MULTI
occ,11,6,7,3
closed,11,0,7,0
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}
---