# Restricted or unrestricted KS calculation GOK-RKS # exchange rung: Hartree = 0, LDA = 1 (RS51,S51), GGA = 2(G96,B88), hybrid = 4, Hartree-Fock = 666 1 RS51 # correlation rung: Hartree = 0, LDA = 1 (W38,VWN5,C16,LF19), GGA = 2(LYP), hybrid = 4(B3LYP), Hartree-Fock = 666 1 RVWN5 # quadrature grid SG-n 1 # Number of states in ensemble (nEns) 2 # Ensemble weights: wEns(1),...,wEns(nEns-1) 0.00000 0.00000 # eKS: maxSCF thresh DIIS n_diis guess_type ortho_type 64 0.0000001 T 5 1 1