2020-10-27 17:23:48 +01:00
|
|
|
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
|
2020-11-03 21:47:57 +01:00
|
|
|
128 0.0000001 T 5 1 1 F
|
2019-03-13 16:15:53 +01:00
|
|
|
# MP:
|
|
|
|
|
|
2019-03-16 22:40:54 +01:00
|
|
|
# CC: maxSCF thresh DIIS n_diis
|
2020-03-22 23:01:36 +01:00
|
|
|
64 0.0000001 T 5
|
2020-10-05 23:00:56 +02:00
|
|
|
# spin: TDA singlet triplet spin_conserved spin_flip
|
2020-11-03 21:47:57 +01:00
|
|
|
F T T T T
|
2020-06-18 08:47:51 +02:00
|
|
|
# GF: maxSCF thresh DIIS n_diis lin eta renorm
|
2020-09-18 13:52:35 +02:00
|
|
|
256 0.00001 T 5 T 0.0 3
|
2020-06-17 22:10:08 +02:00
|
|
|
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
|
2020-10-26 14:52:11 +01:00
|
|
|
256 0.00001 T 5 T 0.00367493 F F F F F
|
2020-01-16 21:39:00 +01:00
|
|
|
# ACFDT: AC Kx XBS
|
2020-10-19 13:57:56 +02:00
|
|
|
F F T
|
2020-06-15 23:04:07 +02:00
|
|
|
# BSE: BSE dBSE dTDA evDyn
|
2020-11-03 21:47:57 +01:00
|
|
|
F F 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
|
