2019-02-07 22:49:12 +01:00
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# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
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2020-01-23 21:22:41 +01:00
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64 0.0000001 T 5 1 1
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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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2020-03-22 23:01:36 +01:00
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64 0.0000001 T 5
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2020-04-22 00:39:52 +02:00
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# spin: singlet triplet
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T T
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2020-03-19 10:33:56 +01:00
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# GF: maxSCF thresh DIIS n_diis lin renorm
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2020-03-21 16:31:39 +01:00
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256 0.00001 T 5 T 3
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2020-01-14 21:27:34 +01:00
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
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2020-04-23 23:13:15 +02:00
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256 0.00001 T 5 F F T F F F T 0.0
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2020-01-16 21:39:00 +01:00
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# ACFDT: AC Kx XBS
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2020-04-15 09:34:41 +02:00
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F F T
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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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