32 lines
705 B
Plaintext
32 lines
705 B
Plaintext
|
$comment
|
||
|
|
SF-wB97X-V
|
||
|
|
$end
|
||
|
|
|
||
|
|
$molecule
|
||
|
|
0 3
|
||
|
|
C -1.47868321 -1.27004715 0.00000000
|
||
|
|
C 1.47868321 -1.27004715 0.00000000
|
||
|
|
C -1.47868321 1.27004715 0.00000000
|
||
|
|
C 1.47868321 1.27004715 0.00000000
|
||
|
|
H -2.91448237 -2.70994518 -0.00000000
|
||
|
|
H 2.91448237 -2.70994518 0.00000000
|
||
|
|
H -2.91448237 2.70994518 0.00000000
|
||
|
|
H 2.91448237 2.70994518 -0.00000000
|
||
|
|
$end
|
||
|
|
|
||
|
|
$rem
|
||
|
|
JOBTYPE = sp
|
||
|
|
METHOD = wB97X-V
|
||
|
|
BASIS = aug-cc-pVQZ
|
||
|
|
SCF_CONVERGENCE = 9
|
||
|
|
THRESH = 12
|
||
|
|
MAX_SCF_CYCLES = 100
|
||
|
|
MAX_CIS_CYCLES = 100
|
||
|
|
SPIN_FLIP = TRUE
|
||
|
|
UNRESTRICTED = TRUE
|
||
|
|
CIS_N_ROOTS = 20
|
||
|
|
CIS_SINGLETS = TRUE
|
||
|
|
CIS_TRIPLETS = TRUE
|
||
|
|
RPA = FALSE
|
||
|
|
$end
|