2022-02-02 15:06:51 +01:00
|
|
|
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
|
2022-11-29 16:01:02 +01:00
|
|
|
512 0.0000001 T 5 1 1 F 0.0 F
|
2022-11-30 17:18:51 +01:00
|
|
|
# MP: reg
|
|
|
|
|
F
|
2019-03-16 22:40:54 +01:00
|
|
|
# CC: maxSCF thresh DIIS n_diis
|
2022-09-28 16:09:09 +02:00
|
|
|
64 0.0000001 T 5
|
2020-10-05 23:00:56 +02:00
|
|
|
# spin: TDA singlet triplet spin_conserved spin_flip
|
2022-09-28 16:09:09 +02:00
|
|
|
F T T T T
|
2021-12-17 11:41:40 +01:00
|
|
|
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
|
2022-01-26 13:05:16 +01:00
|
|
|
256 0.00001 T 5 T 0.0 3 F
|
2022-11-30 16:41:43 +01:00
|
|
|
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
|
|
|
|
|
256 0.00001 T 5 T 0.01 F F F F
|
2021-12-17 11:41:40 +01:00
|
|
|
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
|
2022-11-28 10:52:06 +01:00
|
|
|
10 0.00001 T 5 T 0.0 F F
|
2020-01-16 21:39:00 +01:00
|
|
|
# ACFDT: AC Kx XBS
|
2022-09-28 16:09:09 +02:00
|
|
|
F T T
|
2022-11-28 15:05:29 +01:00
|
|
|
# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
|
2022-11-29 12:11:09 +01:00
|
|
|
F F T F F T
|
