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Sent: Monday, 24 September 2012 12:06 AM
Subject: Re: [Wien] Reg: bader analysis
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
ciencedirect.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 analysi
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 densi
/S092145261200590X
Tarik
Best regards
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Sun, 23 Sep 2012 22:59:20 +0530
From: swetarekha...@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
Dear Prof. Blaha and Wien2k users,
I ma tyring to do the bader analysis by using the the script x aim
You can get the "Bader Charge" at the bottom of case.outputaim.
But...
a) This is only a measure of the charge, based upon the Bader method.
That does not mean it really is the charge, and it is also completely
different from the valence. With general density-based method all you
really have is a
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