39 lines
676 B
Plaintext
39 lines
676 B
Plaintext
***,diazomethane, CASPT3(10,9)/aug-cc-pVTZ S0, triplet 1A1 calculation (complete valence pi active space+ sigma CN/NN)
|
|
memory,2000,m
|
|
file,2,diazo_sa2cas9_avtz_3a1.wfu
|
|
GEOMTYP=xyz
|
|
BOHR
|
|
GEOMETRY={
|
|
5
|
|
CC3/aug-cc-pVTZ S0 optimised geometry
|
|
C 0.00000000 0.00000000 -2.30830005
|
|
N 0.00000000 0.00000000 0.14457890
|
|
N 0.00000000 0.00000000 2.29923216
|
|
H 0.00000000 1.79875201 -3.24272317
|
|
H 0.00000000 -1.79875201 -3.24272317}
|
|
|
|
BASIS=AVTZ
|
|
|
|
INT
|
|
|
|
{MULTI
|
|
occ,9,3,3,0
|
|
closed,5,0,1,0
|
|
wf,22,1,0
|
|
wf,22,1,2
|
|
canonical
|
|
print,orbitals,civector}
|
|
|
|
{RS3,shift=0.3
|
|
wf,22,1,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,22,1,2}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,22,1,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,22,1,2}
|
|
---
|