[DFTB-Plus-User] wavefunction files

[Ben Hourahine]

Hello Morteza,

from the page, the link to
https://figshare.com/articles/Generating_an_NCI_surface_using_Jmol/811862
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.

Regards

Ben

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
> 
> 
> 
> 
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