mirror of
https://github.com/pfloos/quack
synced 2024-11-03 12:43:48 +01:00
44 lines
1.9 KiB
Plaintext
44 lines
1.9 KiB
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,B3LYP,PBE
|
|
1 S51
|
|
# correlation rung:
|
|
# Hartree = 0: H
|
|
# LDA = 1: PW92,VWN3,VWN5,eVWN5
|
|
# GGA = 2: LYP,PBE
|
|
# MGGA = 3:
|
|
# Hybrid = 4: HF,B3LYP,PBE
|
|
1 VWN5
|
|
# quadrature grid SG-n
|
|
1
|
|
# Number of states in ensemble (nEns)
|
|
4
|
|
# occupation numbers
|
|
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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 0 0 0 0 0 0 0 0 0 0 0
|
|
# Ensemble weights: wEns(1),...,wEns(nEns-1)
|
|
1 0.0 0.0
|
|
# Ncentered ?
|
|
T
|
|
# Parameters for CC weight-dependent exchange functional
|
|
4
|
|
-0.718713,-0.133321,0.226288,-0.250718
|
|
-0.525899,0.687216,-0.13866,-0.0226579
|
|
0.0 0.0 0.0 0.0
|
|
# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2
|
|
1
|