[CP2K:2274] cp2k and Bader analysis

Ondrej Marsalek ondrej.... at gmail.com
Fri Sep 18 11:59:36 CEST 2009


Dear Jörg,

the implementation of Bader analysis that you can find here:

http://theory.cm.utexas.edu/bader/

can use Cube files as input. You can save volumetric data (for example
the density and KS orbitals) from CP2K into Cube files, so you should
be fine. The density is straightforward, if you want to do something
with orbitals, you would perhaps need to use some Cube file
manipulation program to obtain the densities from individual KS
obrbitals first.

Best regards from Prague,
Ondrej


On Fri, Sep 18, 2009 at 11:15, Jörg Saßmannshausen
<jorg.sassm... at strath.ac.uk> wrote:
>
> Dear all
>
> I was wondering whether it is possible (at least in theory) to use cp2k to
> generate the wavefunktion-file for Bader's AIM analysis.
> So basically I would need an ASCII file, similar to the uploaded file (which
> is the file for propene). Is that possible at all with cp2k or as we are
> using plane waves here not possible?
>
> The file location is:
> http://groups.google.com/group/cp2k/web/bader-aim-file.wfn
>
> All the best from Glasgow!
>
> Jörg
>
> --
> *************************************************************
> Jörg Saßmannshausen
> Research Fellow
> University of Strathclyde
> Department of Pure and Applied Chemistry
> 295 Cathedral St.
> Glasgow
> G1 1XL
>
> email: jorg.sassm... at strath.ac.uk
> web: http://sassy.formativ.net
>
> Please avoid sending me Word or PowerPoint attachments.
> See http://www.gnu.org/philosophy/no-word-attachments.html
>
> >
>



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