CASPT3/Data/archive/furan_cas7pt3_avtz_S0min_sa3_2A2.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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***,furan, CASPT3(6,7)/aug-cc-pVTZ 1A1,1B2,2B2 calculation including 3s and 3pz
memory,2000,m
file,2,furan_sa3cas7_avtz_a2.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
9
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 2.06365826 -0.60051250
C 0.00000000 -2.06365826 -0.60051250
C 0.00000000 1.35348578 1.86336416
C 0.00000000 -1.35348578 1.86336416
O 0.00000000 0.00000000 -2.13945332
H 0.00000000 3.86337287 -1.53765695
H 0.00000000 -3.86337287 -1.53765695
H 0.00000000 2.59168789 3.47168051
H 0.00000000 -2.59168789 3.47168051}
BASIS=AVTZ
INT
{MULTI
occ,11,3,6,2
closed,9,0,6,0
wf,36,1,0
wf,36,4,0
state,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,36,1,0}
{RS3,shift=0.3
wf,36,4,0}
{RS3,shift=0.3
wf,36,4,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,36,1,0}
{RS3,shift=0.3,ipea=0.25
wf,36,4,0}
{RS3,shift=0.3,ipea=0.25
wf,36,4,0
state,1,2}
---