# Restricted or unrestricted KS calculation UKS # exchange rung: # Hartree = 0: H # LDA = 1: S51,CC-S51 # GGA = 2: B88,G96,PBE # MGGA = 3: # Hybrid = 4: HF,B3,PBE 4 BHHLYP # correlation rung: # Hartree = 0: H # LDA = 1: VWN3,VWN5,eVWN5 # GGA = 2: LYP,PBE # MGGA = 3: # Hybrid = 4: HF,LYP,PBE 4 BHHLYP # quadrature grid SG-n 1 # Number of states in ensemble (nEns) 1 # occupation numbers 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 # Ensemble weights: wEns(1),...,wEns(nEns-1) 0.0 0.0 # N-centered? F # Parameters for CC weight-dependent exchange functional 0.0 0.0 0.0 0.0 0.0 0.0 # choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2 2