28 lines
532 B
Plaintext
28 lines
532 B
Plaintext
|
$comment
|
||
|
SF-ADC2-X
|
||
|
$end
|
||
|
|
||
|
$molecule
|
||
|
0 3
|
||
|
C 0.000000 1.017702 0.000000
|
||
|
C 1.017702 -0.000000 0.000000
|
||
|
C -1.017702 0.000000 0.000000
|
||
|
C -0.000000 -1.017702 0.000000
|
||
|
H 0.000000 2.092429 0.000000
|
||
|
H 2.092429 -0.000000 0.000000
|
||
|
H -0.000000 -2.092429 0.000000
|
||
|
H -2.092429 0.000000 0.000000
|
||
|
$end
|
||
|
|
||
|
$rem
|
||
|
JOBTYPE = sp
|
||
|
METHOD = ADC(2)-X
|
||
|
BASIS = aug-cc-pVDZ
|
||
|
MEM_TOTAL = 4000
|
||
|
MEM_STATIC = 100
|
||
|
SF_STATES = [2,2,0,0,0,0,0,0]
|
||
|
SPIN_FLIP = TRUE
|
||
|
UNRESTRICTED = TRUE
|
||
|
RPA = FALSE
|
||
|
$end
|