From owner-chemistry@ccl.net Thu Nov 25 09:30:01 2010
From: "Herbert Fruchtl herbert.fruchtl-.-st-andrews.ac.uk" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL: Question on calculation of charge center of electrons in a molecule
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X-Original-From: Herbert Fruchtl <herbert.fruchtl^_^st-andrews.ac.uk>
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Date: Thu, 25 Nov 2010 08:56:34 +0000
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Sent to CCL by: Herbert Fruchtl [herbert.fruchtl*_*st-andrews.ac.uk]
I don't have time to look at the maths of it, but I think the centre of charge 
of the electron density should be identical to the centre of the Mulliken 
charges, which would be easy to calculate (analogous to the centre of mass).

   Herbert

Gegham Galstyan gegham * chemie.fu-berlin.de wrote:
> Sent to CCL by: "Gegham  Galstyan" [gegham^_^chemie.fu-berlin.de]
> Dear CCLers,
> 
> I need to calculate the charge center of electrons in a small organic molecule. Is there any program that is able to do that?
> Many thanks beforehand.
> 
> Best wishes,
> Gegham Galstyan
> 
> Free University Berlin
> Institut fr Chemie und Biochemie
> Fabeckstrae 36a
> 14195 Berlin
> 
> mailto: gegham,,chemie.fu-berlin.de> 
> 

-- 
Herbert Fruchtl
Senior Scientific Computing Officer
School of Chemistry, School of Mathematics and Statistics
University of St Andrews
--
The University of St Andrews is a charity registered in Scotland:
No SC013532