CASPT3/Data/archive/triazine_cas9pt3_avtz_S0min_sa2_A2p_triplet.inp

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2022-03-16 12:56:46 +01:00
***,triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and triplet 1A2'(pi,pi*) calculation adding 3 3px
memory,2000,m
file,2,triaz_sa2cas9_avtz_3a2p.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
9
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 -2.11414732 -1.22060353
C 0.00000000 0.00000000 2.44120705
C 0.00000000 2.11414732 -1.22060353
N 0.00000000 -2.24624733 1.29687150
N 0.00000000 2.24624733 1.29687150
N 0.00000000 0.00000000 -2.59374300
H 0.00000000 3.88296710 -2.24183210
H 0.00000000 -3.88296710 -2.24183210
H 0.00000000 0.00000000 4.48366420}
BASIS=AVTZ
INT
{MULTI
occ,11,6,7,3
closed,11,0,7,0
wf,42,1,0
wf,42,3,2
state,2
weight,0,1
canonical
print,orbitals,civector}
{RS3,shift=0.3,maxiti=200
wf,42,1,0}
{RS3,shift=0.3,maxiti=200
wf,42,3,2
state,1,2}
{RS3,shift=0.3,ipea=0.25,maxiti=200
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25,maxiti=200
wf,42,3,2
state,1,2}
---