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
A quick practical guide through LPO/CLPO analysis (new , for JANPA v.2.0 and above)
Additional info:
We are continuously working on examples to help users to master the package.
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
see this page for details
For any questions, comments or suggestions please contact Dr. Tymofii Nikolaienko
at janpa that-typical-symbol-in-e-mails ukr.net