44 lines
822 B
Plaintext
44 lines
822 B
Plaintext
|
***,pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B1 calculation
|
||
|
memory,2000,m
|
||
|
file,2,pyrr_sa2cas6_avtz_b1.wfu
|
||
|
GEOMTYP=xyz
|
||
|
BOHR
|
||
|
GEOMETRY={
|
||
|
10
|
||
|
CC3/aug-cc-pVTZ S0 optimised geometry
|
||
|
C 0.00000000 2.11924634 0.62676569
|
||
|
C 0.00000000 -2.11924634 0.62676569
|
||
|
C 0.00000000 1.34568862 -1.85506908
|
||
|
C 0.00000000 -1.34568862 -1.85506908
|
||
|
N 0.00000000 0.00000000 2.10934391
|
||
|
H 0.00000000 0.00000000 4.00257355
|
||
|
H 0.00000000 3.97648410 1.44830201
|
||
|
H 0.00000000 -3.97648410 1.44830201
|
||
|
H 0.00000000 2.56726559 -3.47837232
|
||
|
H 0.00000000 -2.56726559 -3.47837232}
|
||
|
|
||
|
BASIS=AVTZ
|
||
|
|
||
|
INT
|
||
|
|
||
|
{MULTI
|
||
|
occ,9,3,7,2
|
||
|
closed,9,0,6,0
|
||
|
wf,36,1,0
|
||
|
wf,36,2,0
|
||
|
canonical
|
||
|
print,orbitals,civector}
|
||
|
|
||
|
{RS3,shift=0.3
|
||
|
wf,36,1,0}
|
||
|
|
||
|
{RS3,shift=0.3
|
||
|
wf,36,2,0}
|
||
|
|
||
|
{RS3,shift=0.3,ipea=0.25
|
||
|
wf,36,1,0}
|
||
|
|
||
|
{RS3,shift=0.3,ipea=0.25
|
||
|
wf,36,2,0}
|
||
|
---
|