44 lines
812 B
Plaintext
44 lines
812 B
Plaintext
***,pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation
|
|
memory,2000,m
|
|
file,2,pyrim_sa2cas8_avtz_3b1.wfu
|
|
GEOMTYP=xyz
|
|
BOHR
|
|
GEOMETRY={
|
|
10
|
|
CC3/aug-cc-pVTZ S0 optimised geometry
|
|
C 0.00000000 0.00000000 2.41518350
|
|
C 0.00000000 -0.00000000 -2.60410885
|
|
C 0.00000000 2.23272561 -1.22869402
|
|
C 0.00000000 -2.23272561 -1.22869402
|
|
N 0.00000000 2.26214196 1.29619742
|
|
N 0.00000000 -2.26214196 1.29619742
|
|
H 0.00000000 0.00000000 4.45780256
|
|
H 0.00000000 0.00000000 -4.64120942
|
|
H 0.00000000 4.05149341 -2.16351748
|
|
H 0.00000000 -4.05149341 -2.16351748}
|
|
|
|
BASIS=AVTZ
|
|
|
|
INT
|
|
|
|
{MULTI
|
|
occ,11,4,7,2
|
|
closed,10,0,6,0
|
|
wf,42,1,0
|
|
wf,42,2,2
|
|
canonical
|
|
print,orbitals,civector}
|
|
|
|
{RS3,shift=0.3
|
|
wf,42,1,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,42,2,2}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,42,1,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,42,2,2}
|
|
---
|