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https://github.com/pfloos/quack
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39 lines
901 B
Plaintext
39 lines
901 B
Plaintext
# Restricted or unrestricted KS calculation
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UKS
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# exchange rung:
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# Hartree = 0: H
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# LDA = 1: S51,CC-S51
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# GGA = 2: B88,G96,PBE
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# MGGA = 3:
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# Hybrid = 4: HF,B3,PBE
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2 B88
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# correlation rung:
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# Hartree = 0: H
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# LDA = 1: PW92,VWN3,VWN5,eVWN5
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# GGA = 2: LYP,PBE
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# MGGA = 3:
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# Hybrid = 4: HF,LYP,PBE
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1 PW92
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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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1
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# occupation numbers
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1 1 1 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.0 0.0
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# N-centered?
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F
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# Parameters for CC weight-dependent exchange functional
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0.0 0.0 0.0
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0.0 0.0 0.0
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# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2
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2
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