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quack/input/options
2020-03-26 16:57:46 +01:00

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# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
64 0.0000001 T 5 1 1
# MP:
# CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5
# CIS/TDHF/BSE: singlet triplet
T T
# GF: maxSCF thresh DIIS n_diis lin renorm
256 0.00001 T 5 T 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
256 0.00001 T 5 F F F F F F F 0.000
# ACFDT: AC Kx XBS
T T T
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T