Python tools for quantum chemical calculations
Project description
Chemtools is a set of modules that is intended to help with more advanced computations using common electronic structure methods/ programs. Currently the is some limited support for Gamess-US and MolPro program packages but other codes can be easily interfaced.
Documentation
The documentation in hosted at Read The Docs.
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://bitbucket.org/lukaszmentel/chemtools.
Here’s the reference in the BibLaTeX format
@software{chemtools2014,
author = {Mentel, Łukasz},
title = {{chemtools} -- A Python toolbox for computational chemistry},
url = {https://bitbucket.org/lukaszmentel/chemtools},
version = {0.8.4},
date = {2014--},
}
or the older BibTeX format
@misc{chemtools2014,
auhor = {Mentel, Łukasz},
title = {chemtools} -- A Python toolbox for computational chemistry, ver. 0.8.4},
howpublished = {\url{https://bitbucket.org/lukaszmentel/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.
License
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