2021-01-25 17:35:21 +01:00
|
|
|
$comment
|
2021-02-01 07:22:00 +01:00
|
|
|
SCF_GUESS
|
2021-01-25 17:35:21 +01:00
|
|
|
$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
|
|
|
|
|
|
2021-02-01 07:22:00 +01:00
|
|
|
$rem
|
|
|
|
|
JOBTYPE = sp
|
|
|
|
|
METHOD = HF
|
|
|
|
|
BASIS = aug-cc-pVDZ
|
|
|
|
|
SCF_CONVERGENCE = 9
|
|
|
|
|
THRESH = 12
|
|
|
|
|
MAX_SCF_CYCLES = 100
|
|
|
|
|
UNRESTRICTED = TRUE
|
|
|
|
|
RPA = FALSE
|
|
|
|
|
$end
|
|
|
|
|
|
|
|
|
|
@@@@@
|
|
|
|
|
|
|
|
|
|
$comment
|
|
|
|
|
SF-CIS
|
|
|
|
|
$end
|
|
|
|
|
|
|
|
|
|
$molecule
|
|
|
|
|
read
|
|
|
|
|
$end
|
|
|
|
|
|
2021-01-25 17:35:21 +01:00
|
|
|
$rem
|
|
|
|
|
JOBTYPE = sp
|
|
|
|
|
METHOD = HF
|
|
|
|
|
BASIS = aug-cc-pVQZ
|
|
|
|
|
SCF_CONVERGENCE = 9
|
|
|
|
|
THRESH = 12
|
|
|
|
|
MAX_SCF_CYCLES = 100
|
|
|
|
|
MAX_CIS_CYCLES = 100
|
|
|
|
|
SPIN_FLIP = TRUE
|
|
|
|
|
UNRESTRICTED = TRUE
|
2021-02-01 07:22:00 +01:00
|
|
|
CIS_N_ROOTS = 10
|
2021-01-25 17:35:21 +01:00
|
|
|
CIS_SINGLETS = TRUE
|
|
|
|
|
CIS_TRIPLETS = TRUE
|
|
|
|
|
RPA = FALSE
|
2021-02-01 07:22:00 +01:00
|
|
|
SCF_GUESS = READ
|
2021-01-25 17:35:21 +01:00
|
|
|
$end
|
