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https://github.com/pfloos/quack
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25 lines
616 B
Plaintext
25 lines
616 B
Plaintext
# Restricted or unrestricted KS calculation
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GOK-RKS
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# exchange rung:
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# Hartree = 0
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# LDA = 1: RS51,S51,RMFL20
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# GGA = 2: G96,B88
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# Hybrid = 4
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# Hartree-Fock = 666
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1 RMFL20
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# correlation rung:
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# Hartree = 0
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# LDA = 1: W38,VWN5,C16,RMFL20
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# GGA = 2: LYP
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# Hybrid = 4: B3LYP
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# Hartree-Fock = 666
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1 RMFL20
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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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2
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.50000 0.00000
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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64 0.0000001 T 5 1 1
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