quack/input/dft

# 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