CASPT3/Data/archive/triazine_cas10pt3_avtz_S0min_sa9_3Ep.inp

***,triazine, CASPT3(6,10)/aug-cc-pVTZ 1A1' and 2A1'(pi,pi*),1A2'(pi,pi*),1E'(pi,pi*),2E'(pi,pi*),3E'(pi,pi*) calculation adding 4 3px
memory,2000,m
file,2,triaz_sa9cas10_avtz_ep.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,11,7,7,3
closed,11,0,7,0
wf,42,1,0
state,5
wf,42,3,0
state,4
canonical
print,orbitals,civector}

{RS3,shift=0.3,maxiti=500
wf,42,1,0}

{RS3,shift=0.3,maxiti=500
wf,42,1,0
state,1,2}

{RS3,shift=0.3,maxiti=500
wf,42,1,0
state,1,3}

{RS3,shift=0.3,maxiti=500
wf,42,1,0
state,1,4}

{RS3,shift=0.3,maxiti=500
wf,42,1,0
state,1,5}

{RS3,shift=0.3,maxiti=500
wf,42,3,0}

{RS3,shift=0.3,maxiti=500
wf,42,3,0
state,1,2}

{RS3,shift=0.3,maxiti=500
wf,42,3,0
state,1,3}

{RS3,shift=0.3,maxiti=500
wf,42,3,0
state,1,4}

{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,42,1,0}

{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,42,1,0
state,1,2}

{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,42,1,0
state,1,3}

{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,42,1,0
state,1,4}

{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,42,1,0
state,1,5}

{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,42,3,0}

{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,42,3,0
state,1,2}

{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,42,3,0
state,1,3}

{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,42,3,0
state,1,4}
---