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quack/input/options

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2021-03-03 11:37:46 +01:00
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
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1024 0.00001 T 5 1 1 T F
2019-03-13 16:15:53 +01:00
# MP:
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# CC: maxSCF thresh DIIS n_diis
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64 0.00001 T 5
2020-10-05 23:00:56 +02:00
# spin: TDA singlet triplet spin_conserved spin_flip
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F T T T T
2020-06-18 08:47:51 +02:00
# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.00367493 3
2020-11-04 14:47:45 +01:00
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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256 0.00001 T 5 T 0.0 F F F F F
2020-01-16 21:39:00 +01:00
# ACFDT: AC Kx XBS
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F F F
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# BSE: BSE dBSE dTDA evDyn
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F F F F
2019-02-07 22:49:12 +01:00
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T