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 methods/ programs. Currently the is some limited support for Gamess-US and MolPro program packages but other codes can be easily interfaced.

Current Modules

  • basisopt: module for optimizing one electron basis function exponents
  • basisset: module for handling basis set in different formats and obtaining exponents from series like: even tempered, well tempered, Legendre expansion,
  • molecule: general purpose module intorducing molecule class for handling molecules

Get involved

If you have some questions, remarks or requests email me at <lmmentel@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://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

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.

THE SOFTWARE IS PROVIDED “AS IS”, WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.

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