2020-03-15 08:23:01 +01:00
|
|
|
# Restricted or unrestricted KS calculation
|
2021-02-15 22:31:41 +01:00
|
|
|
UKS
|
2020-03-29 18:34:09 +02:00
|
|
|
# exchange rung:
|
2021-02-14 21:54:10 +01:00
|
|
|
# Hartree = 0: H
|
2021-02-12 10:41:01 +01:00
|
|
|
# LDA = 1: S51,CC-S51
|
|
|
|
|
# GGA = 2: B88,G96,PBE
|
2021-02-14 21:54:10 +01:00
|
|
|
# MGGA = 3:
|
|
|
|
|
# Hybrid = 4: HF,B3,PBE
|
2021-02-25 15:02:16 +01:00
|
|
|
2 B88
|
2020-03-17 11:29:20 +01:00
|
|
|
# correlation rung:
|
2021-02-12 16:47:40 +01:00
|
|
|
# Hartree = 0: H
|
2021-02-25 15:02:16 +01:00
|
|
|
# LDA = 1: PW92,VWN3,VWN5,eVWN5
|
2021-02-12 16:47:40 +01:00
|
|
|
# GGA = 2: LYP,PBE
|
2021-02-14 21:54:10 +01:00
|
|
|
# MGGA = 3:
|
2021-02-14 22:52:17 +01:00
|
|
|
# Hybrid = 4: HF,LYP,PBE
|
2021-02-25 15:02:16 +01:00
|
|
|
1 PW92
|
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)
|
2021-02-15 17:27:06 +01:00
|
|
|
1
|
2021-02-11 22:32:48 +01:00
|
|
|
# occupation numbers
|
2021-02-15 21:44:24 +01:00
|
|
|
1 1 1 0 0 0 0 0 0 0 0 0 0 0 0
|
2021-02-14 21:54:10 +01:00
|
|
|
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
2020-09-29 09:43:01 +02:00
|
|
|
|
|
|
|
|
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
2021-01-26 21:28:05 +01:00
|
|
|
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
2020-09-29 09:43:01 +02:00
|
|
|
|
2021-01-26 21:28:05 +01:00
|
|
|
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
2020-09-29 09:43:01 +02:00
|
|
|
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
2019-03-17 15:38:39 +01:00
|
|
|
# Ensemble weights: wEns(1),...,wEns(nEns-1)
|
2021-02-12 10:41:01 +01:00
|
|
|
0.0 0.0
|
2020-09-29 11:47:18 +02:00
|
|
|
# N-centered?
|
2021-01-26 21:28:05 +01:00
|
|
|
F
|
2020-07-02 15:40:30 +02:00
|
|
|
# Parameters for CC weight-dependent exchange functional
|
2021-01-26 21:28:05 +01:00
|
|
|
0.0 0.0 0.0
|
|
|
|
|
0.0 0.0 0.0
|
2020-08-02 13:09:30 +02:00
|
|
|
# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2
|
|
|
|
|
2
|
