[xcrysden] How to quantify charge density (as a single value of charge density) along certain Bond length Via Xcrystalden

[Masood Yousaf]

Thank You Dr. Kokalj and Dr. Eickerling

Best wishes

Masood




On Thursday, January 16, 2014 7:12 PM, Georg Eickerling <georg.eickerling at physik.uni-augsburg.de> wrote:
 
Hi again,

I guess the answers here will be the same than on the Wien2K list: Use
QTAIM!

cheers

Georg


Am Thu, 16 Jan 2014 04:42:20 -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



-- 
============================
Dr. Georg Eickerling
Universitaet Augsburg
Institut fuer Physik
Lehrstuhl fuer Chemische Physik und Materialwissenschaften
Universitaetsstr. 1
86159 Augsburg

E-Mail:    georg.eickerling at physik.uni-augsburg.de
Phone:    +49-821-598-3362
FAX:    +49-821-598-3227
WWW:    http://www.physik.uni-augsburg.de/cpm/

=====================================================
_______________________________________________
XCrySDen mailing list
XCrySDen at democritos.it
http://www.democritos.it/mailman/listinfo/xcrysden
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/xcrysden/attachments/20140116/e34fcafb/attachment.htm