mirror of
https://github.com/pfloos/quack
synced 2024-11-04 05:03:49 +01:00
21 lines
883 B
Plaintext
21 lines
883 B
Plaintext
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
|
|
256 0.0000001 T 5 2 1 T 1.0 F
|
|
# MP:
|
|
|
|
# CC: maxSCF thresh DIIS n_diis
|
|
64 0.00001 T 5
|
|
# spin: TDA singlet triplet spin_conserved spin_flip
|
|
F T T T T
|
|
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
|
|
256 0.00001 T 5 T 0.0 3 F
|
|
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
|
|
256 0.00001 T 5 T 0.0 F F F F F F
|
|
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
|
|
256 0.00001 T 5 T 0.0 F F
|
|
# ACFDT: AC Kx XBS
|
|
F T T
|
|
# BSE: BSE dBSE dTDA evDyn
|
|
T F T F
|
|
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
|
1000000 100000 10 0.3 10000 1234 T
|