diff --git a/README.md b/README.md index f611860..efdfad4 100644 --- a/README.md +++ b/README.md @@ -16,16 +16,21 @@ The QuAcK software can be downloaded on GitHub as a Git repository git clone https://github.com/pfloos/QuAcK.git ``` -Then, one must define the variable `QUACK_ROOT` and install [PySCF](https://pyscf.org) using `pip` +Then, one must define the variable `QUACK_ROOT`. For example, +``` +export QUACK_ROOT=$HOME/Work/QuAcK +``` +You must also install [PySCF](https://pyscf.org) (for example using `pip`) ``` pip install pyscf ``` -PySCF is used for the computation of one- and two-electron integrals. +PySCF is used for the computation of one- and two-electron integrals (mainly). # Quick start ``` +QuAcK 💩 % cd $QUACK_ROOT QuAcK 💩 % python3 PyDuck.py -h usage: PyDuck.py [-h] -b BASIS [--bohr] [-c CHARGE] [--cartesian] [-fc FROZEN_CORE] [-m MULTIPLICITY] [--working_dir WORKING_DIR] -x XYZ