mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:53 +01:00
13 lines
490 B
Plaintext
13 lines
490 B
Plaintext
|
# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
|
||
|
|
32 0.0000001 T 5 1 1
|
||
|
|
# MPn:
|
||
|
|
|
||
|
|
# CIS/TDHF: singlet triplet
|
||
|
|
T F
|
||
|
|
# GF: maxSCF thresh DIIS n_diis renormalization
|
||
|
|
64 0.00001 T 5 3
|
||
|
|
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize
|
||
|
|
64 0.00001 T 15 F F F F F F F
|
||
|
|
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
||
|
|
1000000 100000 10 0.3 10000 1234 T
|