10
1
mirror of https://github.com/pfloos/quack synced 2024-12-25 05:43:41 +01:00
QuAcK/input/dft

25 lines
616 B
Plaintext

# Restricted or unrestricted KS calculation
GOK-RKS
# exchange rung:
# Hartree = 0
# LDA = 1: RS51,S51,RMFL20
# GGA = 2: G96,B88
# Hybrid = 4
# Hartree-Fock = 666
1 RMFL20
# correlation rung:
# Hartree = 0
# LDA = 1: W38,VWN5,C16,RMFL20
# GGA = 2: LYP
# Hybrid = 4: B3LYP
# Hartree-Fock = 666
1 RMFL20
# quadrature grid SG-n
1
# Number of states in ensemble (nEns)
2
# Ensemble weights: wEns(1),...,wEns(nEns-1)
0.50000 0.00000
# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
64 0.0000001 T 5 1 1