$comment SF-BLYP $end $molecule 0 3 Be 0 0 0 $end $rem JOBTYPE = sp METHOD = 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 $end