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dft

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Pierre-Francois Loos 2019-03-17 15:38:39 +01:00
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commit cf996baa88
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# 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