42 lines
657 B
Plaintext
42 lines
657 B
Plaintext
***,Glyoxal, CASPT3(14,12)/aug-cc-pVTZ 1Ag,2Ag calculation
|
|
memory,8000,m
|
|
file,2,glyoxal_sa2cas12_avtz_ag.wfu
|
|
GEOMTYP=xyz
|
|
BOHR
|
|
GEOMETRY={
|
|
6
|
|
CC3/aug-cc-pVTZ S0 optimised geometry
|
|
C 1.21360282 0.75840215 0.00000000
|
|
C -1.21360282 -0.75840215 0.00000000
|
|
O 3.25581408 -0.26453186 0.00000000
|
|
O -3.25581408 0.26453186 0.00000000
|
|
H 0.96135276 2.81883243 0.00000000
|
|
H -0.96135276 -2.81883243 0.00000000}
|
|
|
|
BASIS=AVTZ
|
|
|
|
INT
|
|
|
|
{MULTI
|
|
occ,8,2,8,2
|
|
closed,4,0,4,0
|
|
wf,30,1,0
|
|
state,2
|
|
canonical
|
|
print,orbitals,civector}
|
|
|
|
{RS3,shift=0.3
|
|
wf,30,1,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,30,1,0
|
|
state,1,2}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,30,1,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,30,1,0
|
|
state,1,2}
|
|
---
|