2020-03-15 08:23:01 +01:00
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# Restricted or unrestricted KS calculation
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2021-04-01 22:04:23 +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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2021-02-14 21:54:10 +01:00
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# Hartree = 0: H
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2021-02-12 10:41:01 +01:00
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# LDA = 1: S51,CC-S51
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# GGA = 2: B88,G96,PBE
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2021-02-14 21:54:10 +01:00
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# MGGA = 3:
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2021-10-08 15:18:21 +02:00
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# Hybrid = 4: HF,B3LYP,PBE
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2021-10-22 21:10:31 +02:00
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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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2021-02-12 16:47:40 +01:00
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# Hartree = 0: H
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2021-02-25 15:02:16 +01:00
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# LDA = 1: PW92,VWN3,VWN5,eVWN5
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2021-02-12 16:47:40 +01:00
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# GGA = 2: LYP,PBE
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2021-02-14 21:54:10 +01:00
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# MGGA = 3:
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2021-10-08 15:18:21 +02:00
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# Hybrid = 4: HF,B3LYP,PBE
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2021-10-22 21:10:31 +02:00
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1 VWN5
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2019-03-17 15:38:39 +01:00
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# quadrature grid SG-n
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2021-10-25 12:20:25 +02:00
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0
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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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2021-10-22 21:10:31 +02:00
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4
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2021-02-11 22:32:48 +01:00
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# occupation numbers
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2021-03-23 19:50:46 +01:00
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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2021-10-08 15:18:21 +02:00
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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2021-10-19 14:09:33 +02:00
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2021-03-23 19:50:46 +01:00
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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2021-10-22 21:10:31 +02:00
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0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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2020-09-29 09:43:01 +02:00
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2021-03-23 19:50:46 +01:00
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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2021-10-22 21:10:31 +02:00
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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2021-03-23 19:50:46 +01:00
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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2021-10-25 12:20:25 +02:00
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0.00 0.00 0.00
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2020-09-29 11:47:18 +02:00
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# N-centered?
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2021-10-22 21:10:31 +02:00
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T
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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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2021-01-26 21:28:05 +01:00
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0.0 0.0 0.0
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0.0 0.0 0.0
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2020-08-02 13:09:30 +02:00
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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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