PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2025-03-14 20:56:53 +01:00
Code Releases Activity
QuAcK/input/options

13 lines
503 B
Plaintext
Raw Normal View History

inital commit for quack
2019-02-07 22:49:12 +01:00
# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
32 0.0000001 T 5 1 1
AOtoMO OOOOOO
2019-03-13 15:02:16 +01:00
# MP: MP2-F12
T
inital commit for quack
2019-02-07 22:49:12 +01:00
# 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
Copy Permalink