68 lines
1.0 KiB
Plaintext
68 lines
1.0 KiB
Plaintext
***,triazine, CASPT3(12,9)/aug-cc-pVTZ 1A1',1A1''(n,pi*),1A2''(n,pi*),1E''(n,pi*) calculation
|
|
memory,2000,m
|
|
file,2,triaz_sa5cas9_avtz_es.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,11,4,7,2
|
|
closed,9,0,6,0
|
|
wf,42,1,0
|
|
wf,42,2,0
|
|
state,2
|
|
wf,42,4,0
|
|
state,2
|
|
canonical
|
|
print,orbitals,civector}
|
|
|
|
{RS3,shift=0.3
|
|
wf,42,1,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,42,2,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,42,2,0
|
|
state,1,2}
|
|
|
|
{RS3,shift=0.3
|
|
wf,42,4,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,42,4,0
|
|
state,1,2}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,42,1,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,42,2,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,42,2,0
|
|
state,1,2}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,42,4,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,42,4,0
|
|
state,1,2}
|
|
---
|