quack/README.md

QuAcK: a software for emerging quantum electronic structure methods

Contributors: - Pierre-Francois Loos - Enzo Monino - Antoine Marie - Anthony Scemama

What is it?

Installation guide

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 using pip

pip install pyscf

PySCF is used for the computation of one- and two-electron integrals.

Quick start