2019-02-07 22:49:12 +01:00
|
|
|
# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
|
2020-01-23 21:22:41 +01:00
|
|
|
64 0.0000001 T 5 1 1
|
2019-03-13 16:15:53 +01:00
|
|
|
# MP:
|
|
|
|
|
|
2019-03-16 22:40:54 +01:00
|
|
|
# CC: maxSCF thresh DIIS n_diis
|
2019-10-15 23:13:00 +02:00
|
|
|
64 0.0000001 F 1
|
2019-10-05 22:06:25 +02:00
|
|
|
# CIS/TDHF/BSE: singlet triplet
|
2020-03-07 08:58:50 +01:00
|
|
|
T T
|
2020-03-19 10:33:56 +01:00
|
|
|
# GF: maxSCF thresh DIIS n_diis lin renorm
|
2020-03-21 16:31:39 +01:00
|
|
|
256 0.00001 T 5 T 3
|
2020-01-14 21:27:34 +01:00
|
|
|
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
|
2020-03-18 16:06:29 +01:00
|
|
|
256 0.00001 T 5 F F T F F F T 0.000
|
2020-01-16 21:39:00 +01:00
|
|
|
# ACFDT: AC Kx XBS
|
2020-03-21 16:31:39 +01:00
|
|
|
T F T
|
2019-02-07 22:49:12 +01:00
|
|
|
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
|
|
|
|
1000000 100000 10 0.3 10000 1234 T
|
