CASPT3/Data/archive/tetrazine_cas10pt3_avtz_S0min_sa2_B3u.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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***,tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1B3u calculation
memory,2000,m
file,2,tetra_sa2cas10_avtz_b3u.wfu
GEOMTYP=xyz
GEOMETRY={
8
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.0000000000 0.0000000000 1.2605433161
C 0.0000000000 0.0000000000 -1.2605433161
N 0.0000000000 1.1942113802 0.6613300177
N 0.0000000000 -1.1942113802 0.6613300177
N 0.0000000000 1.1942113802 -0.6613300177
N 0.0000000000 -1.1942113802 -0.6613300177
H 0.0000000000 0.0000000000 2.3381742738
H 0.0000000000 0.0000000000 -2.3381742738}
BASIS=AVTZ
INT
{MULTI
occ,6,2,4,1,5,2,3,1
closed,5,0,3,0,4,0,2,0
wf,42,1,0
wf,42,2,0
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,42,1,0}
{RS3,shift=0.3
wf,42,2,0}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25
wf,42,2,0}
---