[DFTB-Plus-User] wavefunction files

Ben Hourahine benjamin.hourahine at strath.ac.uk
Tue Jul 5 20:57:29 CEST 2016

Hello Morteza,

from the page, the link to
would seem to be nearly what you need. The DFTB charge density is
currently only for the valence states though.

http://aim.tkgristmill.com/wfxformat.html would seem to suggest that
.wfx files only supports GTO basis functions, and unfortunately DFTB
wavefunctions are usually STOs.



On 05/07/16 19:15, Bálint Aradi wrote:
> 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,
>  Bálint
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user


      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/14 THE Awards Entrepreneurial University of the Year
      2012/13 THE Awards UK University of the Year

   The University of Strathclyde is a charitable body,
        registered in Scotland, number SC015263

More information about the DFTB-Plus-User mailing list