CASPT3/Data/archive/c4h2_cas8pt3_avtz_S0min_delta.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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***,C4H2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Delta(u) states
memory,2000,m
file,2,c4h2_cas8_avtz_delta.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
C 0.00000000 0.00000000 1.29447700
C 0.00000000 0.00000000 -1.29447700
C 0.00000000 0.00000000 3.58448429
C 0.00000000 0.00000000 -3.58448429
H 0.00000000 0.00000000 5.58943003
H 0.00000000 0.00000000 -5.58943003}
BASIS=AVTZ
INT
{MULTI
occ,5,2,2,0,4,2,2,0
closed,5,0,0,0,4,0,0,0
pspace,1.0
wf,26,1,0
wf,26,5,0
wf,26,8,0
state,2
weight,0,1
expec2,lzz
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,26,1,0}
{RS3,shift=0.3
wf,26,5,0}
{RS3,shift=0.3
wf,26,8,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,26,1,0}
{RS3,shift=0.3,ipea=0.25
wf,26,5,0}
{RS3,shift=0.3,ipea=0.25
wf,26,8,0
state,1,2}
---