From 8b05a4a771686bfb61fb253525d0c0779cc01705 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 10 Jul 2023 21:25:47 +0200 Subject: [PATCH] Update README.md --- README.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index 99bf7d5..7abf7c4 100644 --- a/README.md +++ b/README.md @@ -9,7 +9,7 @@ # What is it? QuAcK is a small electronic structure program written in `Fortran 90` and developed at the Laboratoire de Chimie et Physique Quantiques [LCPQ](https://www.lcpq.ups-tlse.fr) (Toulouse, France). -QuAcK is usually used for prototyping purposes and the successful ideas are usually implemented more efficiently in [quantum package](https://quantumpackage.github.io/qp2/). QuAcK is an excellent place to start for experienced PhD students or postdocs as the code is simple and written in a fairly well-known and straightforward language. For beginners, we suggest having a look at [qcmath](https://github.com/LCPQ/qcmath/), a [Mathematica](https://www.wolfram.com/mathematica/)-based program to help newcomers in quantum chemistry easily develop their ideas. +QuAcK is usually used for prototyping purposes and the successful ideas are usually implemented more efficiently in [Quantum Package](https://quantumpackage.github.io/qp2/). QuAcK is an excellent place to start for experienced PhD students or postdocs as the code is simple and written with a fairly well-known and straightforward language. For beginners, we suggest having a look at [qcmath](https://github.com/LCPQ/qcmath/), a [Mathematica](https://www.wolfram.com/mathematica/)-based program to help newcomers in quantum chemistry easily develop their ideas. # Installation guide The QuAcK software can be downloaded on GitHub as a Git repository @@ -31,7 +31,7 @@ PySCF is used for the computation of one- and two-electron integrals (mainly). # Quick start ``` -QuAcK 💩 % cd $QUACK_ROOT +~ 💩 % cd $QUACK_ROOT QuAcK 💩 % python PyDuck.py -h usage: PyDuck.py [-h] -b BASIS [--bohr] [-c CHARGE] [--cartesian] [-fc FROZEN_CORE] [-m MULTIPLICITY] [--working_dir WORKING_DIR] -x XYZ @@ -58,8 +58,8 @@ options: ``` The two most important files are: -- the file `$QUACK_ROOT/input/methods` that gathers the methods you want to use. -- the file `$QUACK_ROOT/input/options` that gathers the different options associated these methods. +- `$QUACK_ROOT/input/methods` that gathers the methods you want to use. +- `$QUACK_ROOT/input/options` that gathers the different options associated these methods. These files look like this ```