2020-03-15 08:23:01 +01:00
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# Restricted or unrestricted KS calculation
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2020-03-27 10:14:38 +01:00
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LIM-RKS
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2020-03-17 11:29:20 +01:00
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# exchange rung:
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# Hartree = 0
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2020-03-18 16:06:29 +01:00
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# LDA = 1: RS51,RMFL20
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# GGA = 2:
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2020-03-17 11:29:20 +01:00
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# Hybrid = 4
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# Hartree-Fock = 666
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2020-03-27 20:46:13 +01:00
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666 HF
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2020-03-17 11:29:20 +01:00
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# correlation rung:
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# Hartree = 0
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2020-03-18 16:06:29 +01:00
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# LDA = 1: RVWN5,RMFL20
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# GGA = 2:
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# Hybrid = 4:
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2020-03-17 11:29:20 +01:00
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# Hartree-Fock = 666
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2020-03-27 20:46:13 +01:00
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666 HF
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2019-03-17 15:38:39 +01:00
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# quadrature grid SG-n
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2020-03-25 13:31:15 +01:00
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1
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2019-03-17 15:38:39 +01:00
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# Number of states in ensemble (nEns)
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2020-03-15 14:33:53 +01:00
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2
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2019-03-17 15:38:39 +01:00
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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2020-03-25 13:31:15 +01:00
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0.00000 0.00000
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2020-03-17 11:29:20 +01:00
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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2020-03-25 12:56:28 +01:00
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32 0.00001 T 5 1 1
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