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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.

NEW! A new version 2.01 of the janpa program is available. This version features implementation of a newly developed localized property-optimized orbitals (LPOs) and 'the Chemist's LPOs' (CLPOs) orbital localization methods.

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
    Note: As indicated at the NwChem web-site starting from release 6.6 it should be capable of producing the molden files which are readily suitable for JANPA and invoking additional conversion with nwchem2molden should not be necessary

Examples

Additional info:

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

T.Yu.Nikolaienko, L.A.Bulavin; Localized orbitals for optimal decomposition of molecular properties, Int J Quantum Chem. (2019), Vol. 119, page e25798, DOI: 10.1002/qua.25798

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