sfBSE/output/Be/be_cam_b3lyp.inp

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2021-02-23 09:45:35 +01:00
$comment
SF-CAM-B3LYP
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = CAM-B3LYP
BASIS = 6-31G
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
RPA = FALSE
N_FROZEN_CORE = 0
$end