[Wien] Reg: bader analysis

[Tarik Ouahrani]

Hi Swetarekha
Ram,

You can use
the critic code implemented by Albero Otero de la roza

http://azufre.quimica.uniovi.es/software.html


please see
these references for more information 

http://iopscience.iop.org/1402-4896/86/2/025706

http://www.sciencedirect.com/science/article/pii/S092145261200590X

Tarik

Best regards



Date: Sun, 23 Sep 2012 22:59:20 +0530
From: swetarekharam at gmail.com
To: wien at zeus.theochem.tuwien.ac.at; kanchana at iith.ac.in
Subject: [Wien] Reg: bader analysis

Dear Wien2k users,


I am trying to analyse the charge transfer inside the molecule. For that I ran the AIM programme.     
I got the out put. But My doubt is, how can I get the amount of charge transfer from the one atom to another.


I have seen in many paper, where people used to plot the charge density plots with the label amount of charge transferred by the individual atom.

I need some suggestion.

And also I need some help regarding details about the AIM programme.

-- 
Swetarekha Ram,
Research Scholar,




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