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JANPA package of programs

Overview

The aim of the package is to make Natural Population Analysis even more popular by providing
a cross-platform open-source tool for performing this analysis.

The package consists of three programs:

  • Janpa - takes MOLDEN-fompatible file as an input and performs NAO/NPA analysis

  • molden2molden - converts MOLDEN-semi-compatible files produced by particular quantum chemistry packages into MOLDEN-compatible files (in an 'extended' MOLDEN format)

  • nwchem2molden - prepares MOLDEN-compatible files from the results
    of electronic structure calculation done with NwChem


Examples

We are continuously working on examples to help users to master the package.


Citation information

T.Yu.Nikolaienko, L.A.Bulavin, D.M.Hovorun; JANPA: an open source cross-platform implementation of the Natural Population Analysis on the Java platform, Computational and Theoretical Chemistry,
(2014), V.1050, P.15-22, DOI: 10.1016/j.comptc.2014.10.002, http://janpa.sourceforge.net*


see License page


System Requirements

see this page for details


Contact information

For any questions, comments or suggestions please contact Dr. Tymofii Nikolaienko
at janpa that-typical-symbol-in-e-mails ukr.net




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