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
|
2020-03-22 23:01:36 +01:00
|
|
|
64 0.0000001 T 5
|
2020-04-22 00:39:52 +02:00
|
|
|
# spin: singlet triplet
|
|
|
|
|
T T
|
2020-06-03 12:06:16 +02:00
|
|
|
# GF: maxSCF thresh DIIS n_diis lin renorm BSE TDA eta
|
|
|
|
|
256 0.00001 T 5 T 3 T T 0.00367493
|
2020-06-14 21:20:01 +02:00
|
|
|
# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA_W TDA G0W GW0 lin eta
|
|
|
|
|
256 0.00001 T 5 F F T F F F F T 0.00367493
|
2020-01-16 21:39:00 +01:00
|
|
|
# ACFDT: AC Kx XBS
|
2020-06-14 21:20:01 +02:00
|
|
|
F F T
|
|
|
|
|
# dBSE: dBSE dTDA evDyn
|
|
|
|
|
T T 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
|
