53 lines
949 B
Plaintext
53 lines
949 B
Plaintext
***,benzene, CASPT3(6,7)/aug-cc-pVTZ 1A1g,1E1G calculation
|
|
memory,2000,m
|
|
file,2,benz_sa3cas7_avtz_e1g.wfu
|
|
GEOMTYP=xyz
|
|
BOHR
|
|
GEOMETRY={
|
|
12
|
|
CC3/aug-cc-pVTZ S0 optimised geometry
|
|
C 0.00000000 2.63144965 0.00000000
|
|
C -2.27890225 1.31572483 0.00000000
|
|
C -2.27890225 -1.31572483 0.00000000
|
|
C 0.00000000 -2.63144965 0.00000000
|
|
C 2.27890225 -1.31572483 0.00000000
|
|
C 2.27890225 1.31572483 0.00000000
|
|
H -4.04725813 2.33668557 0.00000000
|
|
H -4.04725813 -2.33668557 0.00000000
|
|
H 0.00000000 -4.67337115 0.00000000
|
|
H 4.04725813 -2.33668557 0.00000000
|
|
H 4.04725813 2.33668557 0.00000000
|
|
H 0.00000000 4.67337115 0.00000000}
|
|
|
|
BASIS=AVTZ
|
|
|
|
INT
|
|
|
|
{MULTI
|
|
occ,7,4,5,3,2,1,2,1
|
|
closed,6,4,5,3,0,0,0,0
|
|
wf,42,1,0
|
|
wf,42,6,0
|
|
wf,42,7,0
|
|
canonical
|
|
print,orbitals,civector}
|
|
|
|
{RS3,shift=0.3
|
|
wf,42,1,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,42,6,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,42,7,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,42,1,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,42,6,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,42,7,0}
|
|
---
|