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

[Masood Yousaf]

Thank you Georg for the input. I believe, your suggestion will work for me. I will search for it. 
Never tried AIM module of WIEN2K and the external CRITIC program, so might contact you in case of problem ? 


Best wishes
Masood




On Wednesday, January 15, 2014 1:46 PM, Georg Eickerling <georg.eickerling at physik.uni-augsburg.de> 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.

regards

Georg



Am Wed, 15 Jan 2014 00:37:53 -0800 (PST)
schrieb Masood Yousaf <masoodyousaf1 at yahoo.com>:


> Dear Fellows
> 
> I know how to calculate contour charge density plots for certain
> planes. I want to quantify the charge density (as a single value of
> charge density) in between two species i.e., along the bond length.
> Kindly suggest a way to quantify the charge density.  
> 
> 
> Thank You
> 
> Best wishes
> Masood
> Universiti Tecknologi Malaysia
> 



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