mirror of
https://github.com/pfloos/quack
synced 2024-12-25 13:53:52 +01:00
13 lines
465 B
Plaintext
13 lines
465 B
Plaintext
|
# exchange rung: Hartree = 0, LDA = 1 (S51), GGA = 2(G96,B88), hybrid = 4, Hartree-Fock = 666
|
||
|
|
1 S51
|
||
|
|
# correlation rung: Hartree = 0, LDA = 1 (W38,VWN5,C16,LF19), GGA = 2(LYP), hybrid = 4(B3LYP), Hartree-Fock = 666
|
||
|
|
1 VWN5
|
||
|
|
# quadrature grid SG-n
|
||
|
|
3
|
||
|
|
# Number of states in ensemble (nEns)
|
||
|
|
1
|
||
|
|
# Ensemble weights: wEns(1),...,wEns(nEns-1)
|
||
|
|
0.00000 0.00000
|
||
|
|
# eKS: maxSCF thresh DIIS n_diis guess_type ortho_type
|
||
|
|
64 0.0000001 T 15 1 1
|