sfBSE/output/cbutadiene/SF-CIS/cbutadiene_square_sf_cis.inp

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2021-01-21 18:00:27 +01:00
$comment
SF-CIS
$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 = HF
BASIS = CC-PVTZ
PURECART = 2222
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
RPA = FALSE
$end