2021-01-25 17:35:21 +01:00
|
|
|
$comment
|
|
|
|
|
SF-B3LYP
|
|
|
|
|
$end
|
|
|
|
|
|
|
|
|
|
$molecule
|
2021-02-03 22:00:21 +01:00
|
|
|
0 3
|
2021-03-01 16:10:06 +01:00
|
|
|
C -0.78248546 -0.67208001 0.00000000
|
|
|
|
|
C 0.78248546 -0.67208001 0.00000000
|
|
|
|
|
C -0.78248546 0.67208001 0.00000000
|
|
|
|
|
C 0.78248546 0.67208001 0.00000000
|
|
|
|
|
H -1.54227765 -1.43404123 -0.00000000
|
|
|
|
|
H 1.54227765 -1.43404123 0.00000000
|
|
|
|
|
H -1.54227765 1.43404123 0.00000000
|
|
|
|
|
H 1.54227765 1.43404123 -0.00000000
|
2021-01-25 17:35:21 +01:00
|
|
|
$end
|
|
|
|
|
|
|
|
|
|
$rem
|
|
|
|
|
JOBTYPE = sp
|
|
|
|
|
METHOD = B3LYP
|
|
|
|
|
BASIS = aug-cc-pVQZ
|
|
|
|
|
SCF_CONVERGENCE = 9
|
|
|
|
|
THRESH = 12
|
|
|
|
|
MAX_SCF_CYCLES = 100
|
|
|
|
|
MAX_CIS_CYCLES = 100
|
|
|
|
|
SPIN_FLIP = TRUE
|
|
|
|
|
UNRESTRICTED = TRUE
|
2021-03-01 16:10:06 +01:00
|
|
|
CIS_N_ROOTS = 8
|
2021-01-25 17:35:21 +01:00
|
|
|
CIS_SINGLETS = TRUE
|
|
|
|
|
CIS_TRIPLETS = TRUE
|
|
|
|
|
RPA = FALSE
|
|
|
|
|
$end
|
