56 lines
944 B
Plaintext
56 lines
944 B
Plaintext
***,cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of 4 A1 singlet states
|
|
memory,2000,m
|
|
file,2,cycloprop_sa4cas7_avtz_a1.wfu
|
|
GEOMTYP=xyz
|
|
BOHR
|
|
GEOMETRY={
|
|
C 0.00000000 1.27491826 -1.86930519
|
|
C 0.00000000 -1.27491826 -1.86930519
|
|
C 0.00000000 0.00000000 0.51814554
|
|
O 0.00000000 0.00000000 2.79326776
|
|
H 0.00000000 2.92791371 -3.05679837
|
|
H 0.00000000 -2.92791371 -3.05679837}
|
|
|
|
BASIS=AVTZ
|
|
|
|
INT
|
|
|
|
{MULTI
|
|
occ,8,4,5,1
|
|
closed,8,0,3,0
|
|
wf,28,1,0
|
|
state,4
|
|
canonical
|
|
print,orbitals,civector}
|
|
|
|
{RS3,shift=0.3
|
|
wf,28,1,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,28,1,0
|
|
state,1,2}
|
|
|
|
{RS3,shift=0.3
|
|
wf,28,1,0
|
|
state,1,3}
|
|
|
|
{RS3,shift=0.3
|
|
wf,28,1,0
|
|
state,1,4}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,28,1,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,28,1,0
|
|
state,1,2}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,28,1,0
|
|
state,1,3}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,28,1,0
|
|
state,1,4}
|
|
---
|