2020-03-15 08:23:01 +01:00
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# Restricted or unrestricted KS calculation
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2020-07-04 13:19:45 +02:00
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eDFT-UKS
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2020-03-29 18:34:09 +02:00
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# exchange rung:
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2020-07-08 13:52:24 +02:00
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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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2020-03-17 11:29:20 +01:00
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# correlation rung:
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2020-07-08 13:52:24 +02:00
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# Hartree = 0
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# LDA = 1: RVWN5,RMFL20
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2020-03-18 16:06:29 +01:00
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# GGA = 2:
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# Hybrid = 4:
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2020-07-08 13:52:24 +02:00
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# Hartree-Fock = 666
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0 H
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2019-03-17 15:38:39 +01:00
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# quadrature grid SG-n
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2020-03-31 22:15:45 +02:00
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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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2020-04-26 23:17:27 +02:00
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3
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2020-09-11 11:55:04 +02:00
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# occupation numbers of orbitals
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1 1 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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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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2019-03-17 15:38:39 +01:00
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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2020-09-11 11:55:04 +02:00
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0.20 0.30
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2020-08-02 13:09:30 +02:00
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# Ncentered ? 0 for NO
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2020-09-11 11:55:04 +02:00
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1
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2020-07-02 15:40:30 +02:00
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# Parameters for CC weight-dependent exchange functional
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2020-08-02 13:09:30 +02:00
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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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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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2020-08-01 11:45:17 +02:00
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1000 0.00001 T 5 1 1
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