2020-03-15 08:23:01 +01:00
|
|
|
# Restricted or unrestricted KS calculation
|
2020-06-23 15:59:19 +02:00
|
|
|
eDFT-UKS
|
2020-03-29 18:34:09 +02:00
|
|
|
# exchange rung:
|
2020-03-17 11:29:20 +01:00
|
|
|
# Hartree = 0
|
2020-04-06 23:34:49 +02:00
|
|
|
# LDA = 1: RS51,RMFL20
|
2020-03-28 22:52:45 +01:00
|
|
|
# GGA = 2: RB88
|
2020-03-29 18:34:09 +02:00
|
|
|
# Hybrid = 4
|
2020-03-17 11:29:20 +01:00
|
|
|
# Hartree-Fock = 666
|
2020-06-23 15:59:19 +02:00
|
|
|
1 S51
|
2020-03-17 11:29:20 +01:00
|
|
|
# correlation rung:
|
|
|
|
|
# Hartree = 0
|
2020-03-18 16:06:29 +01:00
|
|
|
# LDA = 1: RVWN5,RMFL20
|
|
|
|
|
# GGA = 2:
|
|
|
|
|
# Hybrid = 4:
|
2020-03-17 11:29:20 +01:00
|
|
|
# Hartree-Fock = 666
|
2020-06-23 15:59:19 +02:00
|
|
|
0 H
|
2019-03-17 15:38:39 +01:00
|
|
|
# quadrature grid SG-n
|
2020-03-31 22:15:45 +02:00
|
|
|
1
|
2019-03-17 15:38:39 +01:00
|
|
|
# Number of states in ensemble (nEns)
|
2020-04-26 23:17:27 +02:00
|
|
|
3
|
2019-03-17 15:38:39 +01:00
|
|
|
# Ensemble weights: wEns(1),...,wEns(nEns-1)
|
2020-07-02 14:27:38 +02:00
|
|
|
0.333 0.333
|
2020-03-17 11:29:20 +01:00
|
|
|
# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
|
2020-03-30 17:50:07 +02:00
|
|
|
32 0.00001 T 5 1 1
|
