40 lines
626 B
Plaintext
40 lines
626 B
Plaintext
$comment
|
|
SF-ADC2
|
|
$end
|
|
|
|
$molecule
|
|
0 3
|
|
C
|
|
C 1 cc
|
|
C 2 cc 1 ccc
|
|
C 3 cc 2 ccc 1 dihc
|
|
H 1 hc 2 hcc 3 dihh
|
|
H 2 hc 3 hcc 4 dihh
|
|
H 3 hc 4 hcc 1 dihh
|
|
H 4 hc 1 hcc 2 dihh
|
|
|
|
cc 1.439000
|
|
ccc 90.000
|
|
ccc 90.000
|
|
dihc 0.000
|
|
hc 1.073000
|
|
hcc 135.000
|
|
dihh 180.000
|
|
$end
|
|
|
|
$rem
|
|
JOBTYPE = sp
|
|
METHOD = ADC(2)
|
|
BASIS = CC-PVTZ
|
|
PURECART = 2222
|
|
MEM_TOTAL = 4000
|
|
MEM_STATIC = 100
|
|
EE_TRIPLETS = 3
|
|
EE_SINGLETS = 3
|
|
N_FROZEN_CORE = 0
|
|
SF_STATES = 2
|
|
SPIN_FLIP = TRUE
|
|
UNRESTRICTED = TRUE
|
|
RPA = FALSE
|
|
$end
|