Installation

# 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.

The main to goal was to enable convenient basis set manipulations, including designing and optimizing exponents of basis sets. To achieve that there are several modules abstracting various functionalities:

Basis set object
basisset module that contains the chemtools.basisset.BasisSet. See the Tutorials page for a overview of the capabilities.
Basis set optimization
basisopt module that contains functionalities for building up basis set optimization tasks. See the Tutorials page for a few illustrative examples.
Calculators

chemtools.calculators.calculator contains wrappers for several packages handling the actual electronic structure calculations. Currently there is support for:

Molecule
chemtools.molecule is general purpose module intorducing molecule class for handling molecules and defining atomic compositions and molecular geometries
Complete basis set extrapolation
chemtools.cbs contains functions for performing complete basis set (CBS) extrapolation using different approaches.

## Contact¶

Łukasz Mentel

• github: lmmentel
• email: lmmentel <at> gmail.com

## Citing¶

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: https://github.com/lmmentel/chemtools.

Here’s the reference in the BibLaTeX format

 @software{chemtools2014,
author = {Mentel, Łukasz},
title = {{chemtools} -- A Python toolbox for computational chemistry},
url = {https://github.com/lmmentel/chemtools},
version = {0.9.2},
date = {2014--},
}


or the older BibTeX format

@misc{chemtools2014,
auhor = {Mentel, Łukasz},
title = {{chemtools} -- A Python toolbox for computational chemistry, ver. 0.9.2},
howpublished = {\url{https://github.com/lmmentel/chemtools}},
year  = {2014--},
}


## Funding¶

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