From owner-chemistry@ccl.net Thu Mar 19 11:16:01 2015
From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor[*]fluor.quimica.uniovi.es" <owner-chemistry[]server.ccl.net>
To: CCL
Subject: CCL: looking for a parameter to characterize the degree of delocalization
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Date: Thu, 19 Mar 2015 14:19:27 +0100
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Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor++fluor.quimica.uniovi.es]
On Thu, Mar 19, 2015 at 09:26:08AM +0000, Cina Foroutan-Nejad canyslopus]~[yahoo.co.uk wrote:
Dear Youhao,

Let me continue the information provided by Cina.

There are several tools to perform a QTAIM analysis:

<http://www.chemistry.mcmaster.ca/bader/>

RFW Bader provided the codes of his group:

<http://www.chemistry.mcmaster.ca/bader/aimpac/imagemap/imagemap.htm>

Aimall is maintained by T. Keith, one of his brightest PhD's:

<http://aim.tkgristmill.com/>

here are other tools by some of their former collaborators, and
let me stop citing codes to avoid missing some. Just search for
F. Biegler-König, P. Popelier, A. Martín Pendás, A Otero-de-la-Roza,
...

All of them have published QTAIM codes that you may use for your
purposes.  As Cina says the localization and delocalization indices
provide you the information that you want.

Let me not forget a chinese code specially adapted to do QTAIM
analyses on molecules: multiwfn

<http://multiwfn.codeplex.com/>

Best regards,
             Dr. Víctor Luaña
--
     .  .    "The hardest part in solving a problem is recognizing
    / `' \   its existence. Learning the causes CAN be the road to
   /(o)(o)\  the solution."
  /`. \/ .'\          -- ¿?
 /   '`'`   \ "Lo mediocre es peor que lo bueno, pero también es peor
 |  \'`'`/  | que lo malo, porque la mediocridad no es un grado, es una
 |  |'`'`|  | actitud"
  \/`'`'`'\/          -- Jorge Wasenberg, 2015
===(((==)))==================================+=========================
!            Dr.Víctor Luaña                 ! Mediocre is worse than
! Departamento de Química Física y Analítica ! good, but it is also
! Universidad de Oviedo, 33006-Oviedo, Spain ! worse than bad, because
! e-mail:   victor[A]fluor.quimica.uniovi.es   ! mediocrity is not a grade,
! phone: +34-985-103491  fax: +34-985-103125 ! it is an attitude
+--------------------------------------------+
 GroupPage : http://azufre.quimica.uniovi.es/  (being reworked)