2021-03-03 11:37:46 +01:00
|
|
|
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
|
2021-12-17 15:42:16 +01:00
|
|
|
1024 0.00001 T 5 1 1 F F
|
2019-03-13 16:15:53 +01:00
|
|
|
# MP:
|
|
|
|
|
|
2019-03-16 22:40:54 +01:00
|
|
|
# CC: maxSCF thresh DIIS n_diis
|
2021-12-13 11:40:16 +01:00
|
|
|
64 0.00001 T 5
|
2020-10-05 23:00:56 +02:00
|
|
|
# spin: TDA singlet triplet spin_conserved spin_flip
|
2021-12-21 13:49:41 +01:00
|
|
|
F T F T T
|
2021-12-17 11:41:40 +01:00
|
|
|
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
|
|
|
|
|
256 0.00001 T 5 T 0.0 3 F
|
|
|
|
|
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
|
|
|
|
|
256 0.00001 T 5 T 0.0 F F F F F T
|
|
|
|
|
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
|
|
|
|
|
256 0.00001 T 5 T 0.0 F F
|
2020-01-16 21:39:00 +01:00
|
|
|
# ACFDT: AC Kx XBS
|
2021-12-15 11:41:06 +01:00
|
|
|
F F F
|
2020-06-15 23:04:07 +02:00
|
|
|
# BSE: BSE dBSE dTDA evDyn
|
2021-12-21 13:49:41 +01:00
|
|
|
T T T 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
|
