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https://github.com/pfloos/quack
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19 lines
597 B
Plaintext
19 lines
597 B
Plaintext
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# HF: maxSCF thresh DIIS guess mix shift stab search
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256 0.00001 5 1 0.0 0.0 F F
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# MP: reg
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F
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# CC: maxSCF thresh DIIS
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64 0.00001 5
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# spin: TDA singlet triplet
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F T T
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# GF: maxSCF thresh DIIS lin eta renorm reg
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256 0.00001 5 F 0.0 0 F
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# GW: maxSCF thresh DIIS lin eta TDA_W reg
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256 0.00001 5 F 0.0 F F
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# GT: maxSCF thresh DIIS lin eta TDA_T reg
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256 0.00001 5 F 0.0 F F
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# ACFDT: AC Kx XBS
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F F T
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# BSE: phBSE phBSE2 ppBSE dBSE dTDA
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F F F F T
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