# Restricted or unrestricted KS calculation eDFT-UKS # exchange rung: # Hartree = 0: H # LDA = 1: S51,CC # GGA = 2: B88 # Hybrid = 4: # Hartree-Fock = 666: HF 1 S51 # correlation rung: # Hartree = 0: H # LDA = 1: VWN5,MFL20 # GGA = 2: # Hybrid = 4: # Hartree-Fock = 666: HF 1 VWN5 # quadrature grid SG-n 1 # Number of states in ensemble (nEns) 3 # Ensemble weights: wEns(1),...,wEns(nEns-1) 0.000000 0.0 # Parameters for CC weight-dependent exchange functional 0.000000 0.0000000 0.000000 0.000000 0.0000000 0.0000000 # GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type 32 0.00001 T 5 1 1