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:
basisset
module that contains the chemtools.basisset.BasisSet
. See the Tutorials page for a overview
of the capabilities.basisopt
module that contains functionalities
for building up basis set optimization tasks. See the Tutorials
page for a few illustrative examples.chemtools.calculators.calculator
contains wrappers for several packages
handling the actual electronic structure calculations. Currently there is support for:
chemtools.molecule
is general purpose module intorducing molecule class
for handling molecules and defining atomic compositions and molecular geometrieschemtools.cbs
contains functions for performing complete basis set (CBS) extrapolation using different approaches.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--},
}
This project was realized through the support from the National Science Center (Poland) grant number UMO-2012/07/B/ST4/01347.
The MIT License (MIT)
Copyright (c) 2014 Lukasz Mentel
Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the “Software”), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
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