CASPT3/Data/archive/c3nh_cas8pt3_avtz_S1min_sa2_As.inp
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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***,C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and S1(A'') states at S1 optimised geometry
memory,1000,m
file,2,c3nh_sa2cas8_avtz_as.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
C 1.9941117501 0.0000000000 2.8178107729
C -0.0730426927 0.0000000000 1.3312577372
C -0.6363012623 0.0000000000 -1.1455667849
N -1.3975575595 0.0000000000 -3.2615464274
H 1.9074985704 0.0000000000 4.8727918037}
BASIS=AVTZ
INT
{MULTI
occ,13,4
closed,9,0
pspace,1.0
wf,26,1,0
wf,26,2,0
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,26,1,0}
{RS3,shift=0.3
wf,26,2,0}
{RS3,shift=0.3,ipea=0.25
wf,26,1,0}
{RS3,shift=0.3,ipea=0.25
wf,26,2,0}
---