2021-03-03 11:37:46 +01:00
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
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2022-01-06 13:48:15 +01:00
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1024 0.00001 T 5 1 1 F F
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2019-03-13 16:15:53 +01:00
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# MP:
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2019-03-16 22:40:54 +01:00
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# CC: maxSCF thresh DIIS n_diis
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2021-12-13 11:40:16 +01:00
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64 0.00001 T 5
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2020-10-05 23:00:56 +02:00
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# spin: TDA singlet triplet spin_conserved spin_flip
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2022-01-05 12:46:59 +01:00
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F T F T T
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2021-12-17 11:41:40 +01:00
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 T 0.0 3 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
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2021-12-31 12:49:13 +01:00
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256 0.00001 T 5 T 0.0 F F F F F F
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2021-12-17 11:41:40 +01:00
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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256 0.00001 T 5 T 0.0 F F
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2020-01-16 21:39:00 +01:00
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# ACFDT: AC Kx XBS
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2021-12-15 11:41:06 +01:00
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F F F
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2020-06-15 23:04:07 +02:00
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# BSE: BSE dBSE dTDA evDyn
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2022-01-06 13:48:15 +01:00
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F T T F
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2019-02-07 22:49:12 +01:00
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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