mirror of
https://github.com/pfloos/quack
synced 2024-11-05 05:33:50 +01:00
17 lines
619 B
Plaintext
17 lines
619 B
Plaintext
# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
|
|
64 0.0000001 T 5 1 1
|
|
# MP:
|
|
|
|
# CC: maxSCF thresh DIIS n_diis
|
|
64 0.0000001 F 1
|
|
# CIS/TDHF/BSE: singlet triplet
|
|
T T
|
|
# GF: maxSCF thresh DIIS n_diis renormalization
|
|
256 0.00001 T 5 3
|
|
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
|
|
256 0.00001 T 5 F F T F F F F 0.000
|
|
# ACFDT: AC Kx XBS
|
|
T F F
|
|
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
|
1000000 100000 10 0.3 10000 1234 T
|