2020-03-15 08:23:01 +01:00
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# Restricted or unrestricted KS calculation
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2020-03-15 14:33:53 +01:00
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GOK-RKS
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2020-03-16 22:08:04 +01:00
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# exchange rung: Hartree = 0, LDA = 1 (RS51,S51), GGA = 2(G96,B88), hybrid = 4, Hartree-Fock = 666
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1 RS51
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2019-03-17 15:38:39 +01:00
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# correlation rung: Hartree = 0, LDA = 1 (W38,VWN5,C16,LF19), GGA = 2(LYP), hybrid = 4(B3LYP), Hartree-Fock = 666
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2020-03-16 23:28:56 +01:00
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1 RVWN5
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2019-03-17 15:38:39 +01:00
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# quadrature grid SG-n
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2019-07-09 16:17:10 +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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2020-03-15 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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2020-03-15 22:37:40 +01:00
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0.00000 0.00000
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2019-03-17 15:38:39 +01:00
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# eKS: maxSCF thresh DIIS n_diis guess_type ortho_type
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2020-03-16 22:08:04 +01:00
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64 0.0000001 T 5 1 1
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