44 lines
793 B
Plaintext
44 lines
793 B
Plaintext
***,trans-butadiene, CASPT3(10,11)/aug-cc-pVTZ 1Ag,1Bg calculation
|
|
memory,2000,m
|
|
file,2,buta_sa2cas11_avtz_bg.wfu
|
|
GEOMTYP=xyz
|
|
BOHR
|
|
GEOMETRY={
|
|
10
|
|
CC3/aug-cc-pVTZ S0 optimised geometry
|
|
C 1.14656244 0.00000000 0.75468820
|
|
C -1.14656244 0.00000000 -0.75468820
|
|
C 3.48132647 0.00000000 -0.22482805
|
|
C -3.48132647 0.00000000 0.22482805
|
|
H 0.90770978 0.00000000 2.78883925
|
|
H -0.90770978 0.00000000 -2.78883925
|
|
H 3.77525814 0.00000000 -2.24895470
|
|
H -3.77525814 0.00000000 2.24895470
|
|
H 5.13664967 0.00000000 0.96861890
|
|
H -5.13664967 0.00000000 -0.96861890}
|
|
|
|
BASIS=AVTZ
|
|
|
|
INT
|
|
|
|
{MULTI
|
|
occ,9,2,8,2
|
|
closed,5,0,5,0
|
|
wf,30,1,0
|
|
wf,30,4,0
|
|
canonical
|
|
print,orbitals,civector}
|
|
|
|
{RS3,shift=0.3
|
|
wf,30,1,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,30,4,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,30,1,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,30,4,0}
|
|
---
|