mirror of
https://github.com/pfloos/quack
synced 2024-11-19 04:22:39 +01:00
19 lines
791 B
Plaintext
19 lines
791 B
Plaintext
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
|
|
512 0.0000001 T 5 1 1 F 0.0 F
|
|
# MP: reg
|
|
F
|
|
# CC: maxSCF thresh DIIS n_diis
|
|
64 0.0000001 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 0 F
|
|
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX TDA_W reg
|
|
256 0.00001 T 5 T 0.0 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
|
|
T T F
|
|
# BSE: phBSE phBSE2 ppBSE dBSE dTDA evDyn
|
|
T T T T F F
|