mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:42 +01:00
39 lines
894 B
Plaintext
39 lines
894 B
Plaintext
# 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,B3,PBE
|
|
4 B3
|
|
# correlation rung:
|
|
# Hartree = 0: H
|
|
# LDA = 1: VWN5,eVWN5
|
|
# GGA = 2: LYP,PBE
|
|
# MGGA = 3:
|
|
# Hybrid = 4: HF,B88,PBE
|
|
4 LYP
|
|
# 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
|
|
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 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)
|
|
0.0 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
|