From 541d873cef9e35b8b0d43e17ae93a88e0e3c62a2 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 10 Jul 2023 20:10:16 +0200 Subject: [PATCH] Update README.md --- README.md | 55 +++++++++++++++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 53 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 4746178..c2e5cfa 100644 --- a/README.md +++ b/README.md @@ -54,9 +54,60 @@ options: Set a working directory to run the calculation. -x XYZ, --xyz XYZ Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz extension -''' +``` + +The two most important files are: +- the file `$QUACK_ROOT/input/methods` that gathers the methods you want to use. +- the file `$QUACK_ROOT/input/options` that gathers the different options associated these methods. + +These files look like this +``` +QuAcK 💩 % cat input/methods +# RHF UHF KS MOM + T 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 +# RPA* RPAx* crRPA ppRPA + F F F F +# G0F2* evGF2* qsGF2* G0F3 evGF3 + F F F F F +# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW + T F F F F F +# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh + F F F F F F +# * unrestricted version available +``` +and +``` +QuAcK 💩 % cat input/options +# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability + 512 0.0000001 T 5 1 1 F 0.0 F +# MP: reg + F +# CC: maxSCF thresh DIIS n_diis + 64 0.0000001 T 5 +# spin: TDA singlet triplet spin_conserved spin_flip + F T F T T +# GF: maxSCF thresh DIIS n_diis lin eta renorm reg + 256 0.00001 T 5 T 0.0 0 F +# GW: maxSCF thresh DIIS n_diis lin eta COHSEX TDA_W reg + 256 0.00001 T 5 T 0.0 F F F +# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg + 256 0.00001 T 5 T 0.1 F F +# ACFDT: AC Kx XBS + F T T +# BSE: BSE dBSE dTDA evDyn ppBSE BSE2 + T T T F F F +``` For example, if you want to run a calculation on water using the cc-pvdz basis set: ``` QuAcK 💩 % python PyDuck.py -x water -b cc-pvdz -''' +``` +