4
1
mirror of https://github.com/pfloos/quack synced 2024-11-19 20:42:44 +01:00
quack/input/options

19 lines
607 B
Plaintext

# HF: maxSCF thresh DIIS guess mix shift stab search
10000 0.0000001 5 2 0.0 0.0 F T
# MP: reg
F
# CC: maxSCF thresh DIIS
64 0.0000001 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