CBD/D4h/spin-flip/SF-CIS-D/AVDZ/CBD_sf_cis_d_avdz.inp

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2021-03-15 14:30:41 +01:00
$comment
SF-CIS(D)
$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 = CIS(D)
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
SPIN_FLIP = TRUE
CIS_N_ROOTS = 8
UNRESTRICTED = TRUE
RPA = FALSE
MEM_TOTAL = 10000
MEM_STATIC = 5000
AO2MO_DISK = 4000
$end