# Restricted or unrestricted KS calculation eDFT-UKS # exchange rung: # Hartree = 0 # LDA = 1: RS51,RMFL20 # GGA = 2: RB88 # Hybrid = 4 # Hartree-Fock = 666 1 S51 # correlation rung: # Hartree = 0 # LDA = 1: RVWN5,RMFL20 # GGA = 2: # Hybrid = 4: # Hartree-Fock = 666 0 H # quadrature grid SG-n 1 # Number of states in ensemble (nEns) 3 # occupation numbers of orbitals nO and nO+1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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) 0.00 1.00 # Ncentered ? 0 for NO 0 # Parameters for CC weight-dependent exchange functional 0.445525 0.0901503 -0.286898 0.191734 -0.0364788 -0.017035 # choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2 2 # GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type 1000 0.00001 T 5 1 1