[CP2K:2259] routine for electron - nuclei (core) interaction

Juerg Hutter hut... at pci.uzh.ch
Sun Sep 13 15:54:30 UTC 2009


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.


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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