40 lines
691 B
Plaintext
40 lines
691 B
Plaintext
***,formamide, CASPT3(10,8)/aug-cc-pVTZ 1A',1A" calculation (including valence pi and n(O))
|
|
memory,2000,m
|
|
file,2,formamide_sa2cas8_avtz_1as.wfu
|
|
GEOMTYP=xyz
|
|
BOHR
|
|
GEOMETRY={
|
|
6
|
|
CC3/aug-cc-pVTZ S0 optimised geometry
|
|
C 0.00183118 0.00000000 0.79313299
|
|
O 2.26817156 0.00000000 0.43918824
|
|
N -1.76886033 0.00000000 -1.06219243
|
|
H -0.84133459 0.00000000 2.68872485
|
|
H -1.21254414 0.00000000 -2.87596907
|
|
H -3.61627502 0.00000000 -0.65031317}
|
|
|
|
BASIS=AVTZ
|
|
|
|
INT
|
|
|
|
{MULTI
|
|
occ,12,3
|
|
closed,7,0
|
|
wf,24,1,0
|
|
wf,24,2,0
|
|
canonical
|
|
print,orbitals,civector}
|
|
|
|
{RS3,shift=0.3
|
|
wf,24,1,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,24,2,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,24,1,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,24,2,0}
|
|
---
|