48 lines
798 B
Plaintext
48 lines
798 B
Plaintext
***,ketene, CASPT3(10,10)/aug-cc-pVTZ S0,1A2,2A2 calculation (complete valence pi active space + sigma CC/CO + Rydberg 3p)
|
|
memory,2000,m
|
|
file,2,ketene_sa3cas10_avtz_2a2.wfu
|
|
GEOMTYP=xyz
|
|
BOHR
|
|
GEOMETRY={
|
|
5
|
|
CC3/aug-cc-pVTZ S0 optimised geometry
|
|
C 0.00000000 0.00000000 -2.44810151
|
|
C 0.00000000 0.00000000 0.03498545
|
|
O 0.00000000 0.00000000 2.23663914
|
|
H 0.00000000 1.77432079 -3.43705988
|
|
H 0.00000000 -1.77432079 -3.43705988}
|
|
|
|
BASIS=AVTZ
|
|
|
|
INT
|
|
|
|
{MULTI
|
|
occ,9,3,4,0
|
|
closed,5,0,1,0
|
|
wf,22,1,0
|
|
wf,22,4,0
|
|
state,2
|
|
canonical
|
|
print,orbitals,civector}
|
|
|
|
{RS3,shift=0.3
|
|
wf,22,1,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,22,4,0}
|
|
|
|
{RS3,shift=0.3
|
|
state,1,2
|
|
wf,22,4,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,22,1,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,22,4,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
state,1,2
|
|
wf,22,4,0}
|
|
---
|