[DFTB-Plus-User] wavefunction files

Bálint Aradi aradi at uni-bremen.de
Tue Jul 5 20:15:26 CEST 2016

Dear Morteza,

> I'm just wondering if wavefunction files in the AIMPAC WFN format (wfx)
> can be generated in DFTB+ in order to be used with NCI
> <http://www.lct.jussieu.fr/pagesperso/contrera/nciplot.html>? Thanks. 

No, I am sorry, we do not have such a possibility in DFTB+ yet. If the
software you mention can use Gaussian cube files as input, you may
generate them by waveplot.

Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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