mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
28 lines
693 B
Plaintext
28 lines
693 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 US51
|
|
# 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)
|
|
1 0.0
|
|
# Parameters for CC weight-dependent exchange functional
|
|
0.000000 0.0000000 0.000000
|
|
0.000000 0.0000000 0.0000000
|
|
# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
|
|
32 0.00001 T 5 1 1
|