sfBSE/output/cbutadiene/SF-ADC/cbutadiene_rect_sf_adc3.inp

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$comment
SF-ADC3
$end
$molecule
0 3
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = ADC(3)
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