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Pierre-Francois Loos 2023-07-10 20:04:25 +02:00 committed by GitHub
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@ -16,16 +16,21 @@ The QuAcK software can be downloaded on GitHub as a Git repository
git clone https://github.com/pfloos/QuAcK.git 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 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 # Quick start
``` ```
QuAcK 💩 % cd $QUACK_ROOT
QuAcK 💩 % python3 PyDuck.py -h 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 usage: PyDuck.py [-h] -b BASIS [--bohr] [-c CHARGE] [--cartesian] [-fc FROZEN_CORE] [-m MULTIPLICITY] [--working_dir WORKING_DIR] -x XYZ