2021-03-03 11:37:46 +01:00
|
|
|
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
|
2021-03-23 22:35:46 +01:00
|
|
|
128 0.0000001 T 5 1 1 T F
|
2019-03-13 16:15:53 +01:00
|
|
|
# MP:
|
|
|
|
|
|
2019-03-16 22:40:54 +01:00
|
|
|
# CC: maxSCF thresh DIIS n_diis
|
2020-12-10 09:19:58 +01:00
|
|
|
64 0.00001 T 5
|
2020-10-05 23:00:56 +02:00
|
|
|
# spin: TDA singlet triplet spin_conserved spin_flip
|
2021-02-26 09:55:10 +01:00
|
|
|
F T T T T
|
2020-06-18 08:47:51 +02:00
|
|
|
# GF: maxSCF thresh DIIS n_diis lin eta renorm
|
2021-03-08 17:00:05 +01:00
|
|
|
256 0.00001 T 5 T 0.001 3
|
2020-11-04 14:47:45 +01:00
|
|
|
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
|
2021-03-03 11:37:46 +01:00
|
|
|
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
|
2020-12-10 09:19:58 +01:00
|
|
|
F F T
|
2020-06-15 23:04:07 +02:00
|
|
|
# BSE: BSE dBSE dTDA evDyn
|
2021-03-25 16:01:06 +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
|
