mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:53 +01:00
17 lines
667 B
Plaintext
17 lines
667 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 T 5
|
|
# spin: singlet triplet
|
|
T T
|
|
# GF: maxSCF thresh DIIS n_diis lin renorm BSE TDA eta
|
|
256 0.00001 T 5 T 3 T T 0.00367493
|
|
# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA_W TDA dTDA G0W GW0 lin eta
|
|
256 0.00001 T 5 F F T F F F F F T 0.00367493
|
|
# ACFDT: AC Kx XBS
|
|
T F T
|
|
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
|
1000000 100000 10 0.3 10000 1234 T
|