PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-11-03 20:53:53 +01:00
Code Releases Activity

restore default files

Browse Source
This commit is contained in:
Antoine Marie 2024-07-03 16:46:18 +02:00
parent 6a7e7fb602
commit e6799bdc32
2 changed files with 40 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

22
input/methods.default Normal file
View File

@ -0,0 +1,22 @@
# RHF UHF GHF ROHF
F F F F
# MP2 MP3
F F
# CCD pCCD DCD CCSD CCSD(T)
F F F F F
# drCCD rCCD crCCD lCCD
F F F F
# CIS CIS(D) CID CISD FCI
F F F F F
# phRPA phRPAx crRPA ppRPA
F F F F
# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
F F F F F F
# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
F F F F F F
# G0T0pp evGTpp qsGTpp ufG0T0pp
F F F F
# G0T0eh evGTeh qsGTeh
F F F
# Rtest Utest Gtest
F F F

18
input/options.default Normal file
View File

@ -0,0 +1,18 @@
# 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