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quack/input/dft
2021-10-12 14:40:40 +02:00

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# Restricted or unrestricted KS calculation
eDFT-UKS
# exchange rung:
# Hartree = 0: H
# LDA = 1: S51,CC-S51
# GGA = 2: B88,G96,PBE
# MGGA = 3:
# Hybrid = 4: HF,B3LYP,PBE
1 S51
# correlation rung:
# Hartree = 0: H
# LDA = 1: PW92,VWN3,VWN5,eVWN5
# GGA = 2: LYP,PBE
# MGGA = 3:
# Hybrid = 4: HF,B3LYP,PBE
0 H
# quadrature grid SG-n
1
# Number of states in ensemble (nEns)
1
# 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 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 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 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 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 0 0 0 0 0 0 0 0 0 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