CASPT3/Data/archive/diazomethane_cas10pt3_avtz_S0min_sa2_1B1.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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***,diazomethane, CASPT3(10,10)/aug-cc-pVTZ S0,1B1 calculation (complete valence pi active space+sigma CN/NN+3s)
memory,2000,m
file,2,diazo_sa2cas10_avtz_1b1.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
5
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 0.00000000 -2.30830005
N 0.00000000 0.00000000 0.14457890
N 0.00000000 0.00000000 2.29923216
H 0.00000000 1.79875201 -3.24272317
H 0.00000000 -1.79875201 -3.24272317}
BASIS=AVTZ
INT
{MULTI
occ,10,3,3,0
closed,5,0,1,0
wf,22,1,0
wf,22,2,0
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,22,1,0}
{RS3,shift=0.3
wf,22,2,0}
{RS3,shift=0.3,ipea=0.25
wf,22,1,0}
{RS3,shift=0.3,ipea=0.25
wf,22,2,0}
---