mirror of
https://github.com/pfloos/quack
synced 2024-11-08 23:23:59 +01:00
19 lines
597 B
Plaintext
19 lines
597 B
Plaintext
|
# HF: maxSCF thresh DIIS guess mix shift stab search
|
||
|
|
256 0.00001 5 1 0.0 0.0 F F
|
||
|
|
# MP: reg
|
||
|
|
F
|
||
|
|
# CC: maxSCF thresh DIIS
|
||
|
|
64 0.00001 5
|
||
|
|
# spin: TDA singlet triplet
|
||
|
|
F T T
|
||
|
|
# GF: maxSCF thresh DIIS lin eta renorm reg
|
||
|
|
256 0.00001 5 F 0.0 0 F
|
||
|
|
# GW: maxSCF thresh DIIS lin eta TDA_W reg
|
||
|
|
256 0.00001 5 F 0.0 F F
|
||
|
|
# GT: maxSCF thresh DIIS lin eta TDA_T reg
|
||
|
|
256 0.00001 5 F 0.0 F F
|
||
|
|
# ACFDT: AC Kx XBS
|
||
|
|
F F T
|
||
|
|
# BSE: phBSE phBSE2 ppBSE dBSE dTDA
|
||
|
|
F F F F T
|