2019-02-07 22:49:12 +01:00
|
|
|
# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
|
2019-03-15 21:47:34 +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
|
|
|
|
|
64 0.00001 F 1
|
2019-02-07 22:49:12 +01:00
|
|
|
# CIS/TDHF: singlet triplet
|
|
|
|
|
T F
|
|
|
|
|
# GF: maxSCF thresh DIIS n_diis renormalization
|
|
|
|
|
64 0.00001 T 5 3
|
|
|
|
|
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize
|
|
|
|
|
64 0.00001 T 15 F F F F F F F
|
|
|
|
|
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
|
|
|
|
1000000 100000 10 0.3 10000 1234 T
|
