mirror of
https://github.com/pfloos/quack
synced 2024-11-19 04:22:39 +01:00
39 lines
922 B
Plaintext
39 lines
922 B
Plaintext
# 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
|
|
# Ensemble weights: wEns(1),...,wEns(nEns-1)
|
|
0.00 1.00
|
|
# Ncentered ? 0 for NO
|
|
0
|
|
# Parameters for CC weight-dependent exchange functional
|
|
0.420431 0.069097 -0.295049
|
|
0.135075 -0.00770826 -0.028057
|
|
# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2
|
|
2
|
|
# occupation numbers of orbitals nO and nO+1
|
|
1.00 0.00
|
|
1.00 0.00
|
|
0.00 0.00
|
|
1.00 0.00
|
|
1.00 0.00
|
|
1.00 1.00
|
|
# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
|
|
1000 0.00001 T 5 1 1
|