[Wien] How to quantify charge density (as a single value of charge density) along certain bond length ?

[Masood Yousaf]

Respected Dr. Luana

Thanks for the ellaboration.


Best wishes
Masood




On Wednesday, January 15, 2014 2:43 PM, Víctor Luaña Cabal <victor at fluor.quimica.uniovi.es> wrote:
 
On Wed, Jan 15, 2014 at 09:44:58AM +0100, Georg Eickerling wrote:
> Hi,
> 
> I guess you are asking for something like Baders QTAIM which will for
> example provide the density at the bond critical point (local mininum
> along the bond-path connecting to atoms) as a criterion? See the AIM
> module of WIEN2K and the external CRITIC program (listed on the wien
> page under software goodies) for details.

To complete a correct answer: It is also possible to integrate the
electron density and other escalar fields in the basin related to an
atom. A complete topological code should include such ability to perform
the complete QTAIM task. The "critic" (see critic2 for the most recent
public version) code is able to read wien2k outpput and provide you the
charges for the basin of different atoms. Even non nuclear maxima. See
details of the code in CPC (Computer Physics Communications).

Best regards,
               Dr Víctor Luaña
               University of Oviedo

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