mirror of
https://github.com/pfloos/quack
synced 2024-08-24 21:21:46 +02:00
restore default files
This commit is contained in:
parent
6a7e7fb602
commit
e6799bdc32
22
input/methods.default
Normal file
22
input/methods.default
Normal 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
18
input/options.default
Normal 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
|
Loading…
Reference in New Issue
Block a user