54 lines
996 B
Plaintext
54 lines
996 B
Plaintext
***,pyridine, CASPT3(6,10)/aug-cc-pVTZ 1A1 and triplet 1B2(pi,pi*),2B2(pi,pi*) calculation using 4 3px
|
|
memory,3000,m
|
|
file,2,pyrid_sa3cas10_avtz_3b2.wfu
|
|
GEOMTYP=xyz
|
|
BOHR
|
|
GEOMETRY={
|
|
11
|
|
CC3/aug-cc-pVTZ S0 optimised geometry
|
|
C 0.00000000 0.00000000 -2.66451139
|
|
C 0.00000000 2.25494985 -1.32069889
|
|
C 0.00000000 -2.25494985 -1.32069889
|
|
C 0.00000000 2.15398594 1.30669632
|
|
C 0.00000000 -2.15398594 1.30669632
|
|
N 0.00000000 0.00000000 2.62778932
|
|
H 0.00000000 0.00000000 -4.70641516
|
|
H 0.00000000 4.05768507 -2.27625442
|
|
H 0.00000000 -4.05768507 -2.27625442
|
|
H 0.00000000 3.88059079 2.40341581
|
|
H 0.00000000 -3.88059079 2.40341581}
|
|
|
|
BASIS=AVTZ
|
|
|
|
INT
|
|
|
|
{MULTI
|
|
occ,11,7,7,3
|
|
closed,11,0,7,0
|
|
wf,42,1,0
|
|
wf,42,3,2
|
|
state,2
|
|
canonical
|
|
print,orbitals,civector}
|
|
|
|
{RS3,shift=0.3
|
|
wf,42,1,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,42,3,2}
|
|
|
|
{RS3,shift=0.3
|
|
wf,42,3,2
|
|
state,1,2}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,42,1,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,42,3,2}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,42,3,2
|
|
state,1,2}
|
|
---
|