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Python tools for quantum chemical calculations

Project description

Documentation Status Latest version released on PyPi Build Status MIT license pepy

chemtools: Python toolbox for Computational Chemistry

Chemtools is a set of modules that is intended to help with more advanced computations using common electronic structure programs. Currently there is support for:

Table of Contents

Getting Started


Most convenient way to install the package is with pip

pip install chemtools


The documentation in hosted at Read The Docs.



Łukasz Mentel

  • github: lmmentel

  • email: lmmentel <at>


If you use chemtools in a scientific publication, please consider citing the software as

Łukasz Mentel, chemtools – A Python toolbox for computational chemistry, 2014– . Available at:

Here’s the reference in the BibLaTeX format

    author = {Mentel, Łukasz},
    title = {{chemtools} -- A Python toolbox for computational chemistry},
    url = {},
    version = {0.9.1},
    date = {2014--},

or the older BibTeX format

   auhor = {Mentel, Łukasz},
   title = {{chemtools} -- A Python toolbox for computational chemistry, ver. 0.9.1},
   howpublished = {\url{}},
   year  = {2014--},


This project was realized through the support from the National Science Center (Poland) grant number UMO-2012/07/B/ST4/01347.


The project is distributed under the MIT License. See LICENSE for more information.

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