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https://github.com/pfloos/quack
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15 lines
515 B
Plaintext
15 lines
515 B
Plaintext
# Restricted or unrestricted KS calculation
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RKS
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# exchange rung: Hartree = 0, LDA = 1 (S51), GGA = 2(G96,B88), hybrid = 4, Hartree-Fock = 666
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1 S51
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# correlation rung: Hartree = 0, LDA = 1 (W38,VWN5,C16,LF19), GGA = 2(LYP), hybrid = 4(B3LYP), Hartree-Fock = 666
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0 LF19
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# quadrature grid SG-n
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1
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# Number of states in ensemble (nEns)
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3
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.00000 0.50000
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# eKS: maxSCF thresh DIIS n_diis guess_type ortho_type
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64 0.0000001 T 15 1 1
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