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https://github.com/pfloos/quack
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39 lines
922 B
Plaintext
39 lines
922 B
Plaintext
# Restricted or unrestricted KS calculation
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eDFT-UKS
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# exchange rung:
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# Hartree = 0
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# LDA = 1: RS51,RMFL20
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# GGA = 2: RB88
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# Hybrid = 4
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# Hartree-Fock = 666
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1 S51
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# correlation rung:
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# Hartree = 0
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# LDA = 1: RVWN5,RMFL20
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# GGA = 2:
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# Hybrid = 4:
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# Hartree-Fock = 666
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0 H
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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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0.00 1.00
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# Ncentered ? 0 for NO
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0
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# Parameters for CC weight-dependent exchange functional
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0.420431 0.069097 -0.295049
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0.135075 -0.00770826 -0.028057
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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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# occupation numbers of orbitals nO and nO+1
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1.00 0.00
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1.00 0.00
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0.00 0.00
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1.00 0.00
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1.00 0.00
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1.00 1.00
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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1000 0.00001 T 5 1 1
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