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https://github.com/pfloos/quack
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19 lines
796 B
Plaintext
19 lines
796 B
Plaintext
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
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512 0.0000001 T 5 1 1 F 0.0 F
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# MP: reg
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F
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T F T T
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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 0 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
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256 0.00001 T 5 F 1000 F F F T
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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10 0.00001 T 5 T 0.0 F F
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# ACFDT: AC Kx XBS
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F T T
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# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
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F T T F F F
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