48 lines
718 B
Plaintext
48 lines
718 B
Plaintext
***,cyanoformaldehyde, CASPT3(8,7)/aug-cc-pVTZ 1Ap,1As,2As calculation
|
|
memory,2000,m
|
|
file,2,cyanof_sa3cas7_avtz_as.wfu
|
|
GEOMTYP=xyz
|
|
BOHR
|
|
GEOMETRY={
|
|
5
|
|
CC3/aug-cc-pVTZ S0 optimised geometry
|
|
C -0.91561483 0.00000000 -1.22522833
|
|
C -0.01092219 0.00000000 1.39523175
|
|
N 0.64170259 0.00000000 3.48820325
|
|
O 0.50833684 0.00000000 -3.00337867
|
|
H -2.97202213 0.00000000 -1.42565674}
|
|
|
|
BASIS=AVTZ
|
|
|
|
INT
|
|
|
|
{MULTI
|
|
occ,13,4
|
|
closed,10,0
|
|
wf,28,1,0
|
|
wf,28,2,0
|
|
state,2
|
|
canonical
|
|
print,orbitals,civector}
|
|
|
|
{RS3,shift=0.3
|
|
wf,28,1,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,28,2,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,28,2,0
|
|
state,1,2}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,28,1,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,28,2,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,28,2,0
|
|
state,1,2}
|
|
---
|