[Wien] Reg: bader analysis

Georg Eickerling georg.eickerling at physik.uni-augsburg.de
Mon Sep 24 14:08:03 CEST 2012


at the end of the AIM output you should see a line similar to this:

:RHOTOT for IND-ATOM   5  Z=  6.0  CHARGE:   7.30973  -1.30973

here you can see, that the atom integrated in this example has a
Bader-Charge of -1.31 electrons.

However, if you plan to interpret these numbers you should make sure
that the Bader charges of all atoms sum to zero! This is important
in order to detect mistakes in the basin-boundaries or an
insufficient numerical accuracy. You can easily obtain totally
useless values for these charges if you fail to locate all critical
points of your basin surface.
When using the CRITIC code you can in addition use the value of the
integrated second derivative of the electron density (the Laplacian)
as a criterion which for each basin must be zero.


Georg Eickerling

Am 23.09.2012 20:36, schrieb 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.
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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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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/

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