# Restricted or unrestricted KS calculation eDFT-UKS # exchange rung: # Hartree = 0 # LDA = 1: S51,MFL20 # GGA = 2: B88 # Hybrid = 4 # Hartree-Fock = 666 666 HF # correlation rung: # Hartree = 0 # LDA = 1: VWN5,MFL20 # GGA = 2: # Hybrid = 4: # Hartree-Fock = 666 0 H # quadrature grid SG-n 1 # Number of states in ensemble (nEns) 3 # occupation numbers 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 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) 0.5 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