CASPT3/Data/archive/cyanoformaldehyde_cas7pt3_avtz_S0min_sa3_2As.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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***,cyanoformaldehyde, CASPT3(8,7)/aug-cc-pVTZ 1Ap,1As,2As calculation
memory,2000,m
file,2,cyanof_sa3cas7_avtz_as.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
5
CC3/aug-cc-pVTZ S0 optimised geometry
C -0.91561483 0.00000000 -1.22522833
C -0.01092219 0.00000000 1.39523175
N 0.64170259 0.00000000 3.48820325
O 0.50833684 0.00000000 -3.00337867
H -2.97202213 0.00000000 -1.42565674}
BASIS=AVTZ
INT
{MULTI
occ,13,4
closed,10,0
wf,28,1,0
wf,28,2,0
state,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,28,1,0}
{RS3,shift=0.3
wf,28,2,0}
{RS3,shift=0.3
wf,28,2,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0}
{RS3,shift=0.3,ipea=0.25
wf,28,2,0}
{RS3,shift=0.3,ipea=0.25
wf,28,2,0
state,1,2}
---