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Pierre-Francois Loos 2060269330
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README.md

QuAcK: a software for emerging quantum electronic structure methods

Contributors:

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

Description
QuAcK is a small quantum chemistry package written in Fortran. It is mostly used for easy prototyping.
Readme GPL-3.0 22 MiB
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