[CP2K:2260] Re: routine for electron - nuclei (core) interaction

Hanning Chen chenh... at gmail.com
Mon Sep 14 15:35:13 CEST 2009


Hi Juerg,
  Thanks for your advice. I will try to cast my potential into GTH
analytical form to save coding work.

Hanning


On Sun, Sep 13, 2009 at 10:54 AM, Juerg Hutter <hut... at pci.uzh.ch> wrote:

>
>
> Hi
>
> if you can cast you potential into the form of the GTH
> pseudopotentials (see litterature for analytic form)
> your set. However, if this is not the case or
> if the interaction is also state
> specific then you have to do some programming.
>
> regards
>
> Juerg Hutter
>
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich           E-mail: hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
>
>
> On Thu, 10 Sep 2009, Hanning Chen wrote:
>
> > Dear CP2K community,
> >  I need to define an unusual electron - nuclei interaction, instead of
> the
> > usual Coulomb's law. Specifically, the nuclei-electron energy of a given
> > electron orbital does not follow the equation:   <e|1/(R-e)|e>, where |e>
> is
> > the electron orbital and (R-e) is the vector connecting nuclei and
> electron.
> >
> >  I am wondering what subroutines of CP2K handle the calculation of
> > nuclei-electron (or core-electron) energy ? Is it possible to define a
> new
> > type of such interaction in the input file without hacking the source
> code?
> >
> >  Thanks for any advice.
> >
> > Hanning
> >
> > Department of Chemistry
> > Northwestern University
> > Evanston, IL 60201
> >
> > >
> >
>
> >
>
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