Subject: Summary AIM-Visualization Programs

From: "Markus Metz" <[email-masked]>
Date: Tue, 25 Nov 1997 17:35:34 +0000

Summary of the responses to visualize Atom in Molecules.

On the following mail ...

>
> I am using GAUSSIAN 94 to calculate the properties of atoms in molecules (1)
> using the SCF density.(keywords: AIM=ALL, DENSITY=LAPLACIAN)
> For example the attractors, critical points on attractor interaction lines,
> zero flux surfaces, bond paths and the second derivative of the electron
> density of cyclopropane were calculated.
> What I am interested in are the bent bonds in this molecule.
> Does anybody know, how to visualize this data?

> (1) R. F. W. Bader, Atoms in Molecules: a quantum theory, Clarendon Press,
>     Oxford, 1990.

 ... I got the responses:

------------------------------------------------------------
Keith E. Laidig <[email-masked]> wrote:
	You can get all of Bader's code directly from him.  There are
postscript generating routine within the package (I think).  Anyway, you
can build easily upon these programs to produce pictures in most graphic
environments.  Bader's email address is:

	[email-masked]

and his WWW page is:

	http://www.chemistry.mcmaster.ca/faculty/bader/bader.html.

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<[email-masked]>
Hi, there are some persons here working on that. They are using a sofware
called AVS (Advanced Visual System) to visualize all the needed quantities.
AVS however is expensive but as far as they told me it is very good.
You can find more info about it on:

	http://www.avs.com

Good luck,
	Leonardo
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Dr. Paul L. A. Popelier hat ein Programm namens MORPHY, welches er gern
zur Verfuegung stellt (zusammen mit einigen seiner Artikel). MORPHY
erlaubt es, die vollstaendige AIM Analyse durchzufuehren, wenn man ein
Gaussian-94 WFN File bereitstellt. Das Programm erzeugt
Postscript-Output. Ich habe es im Rahmen meiner Dissertation verwendet
und bin sehr zufrieden mit der Darstellung. Dr Popeliers Email ist:
[email-masked].

Eine weitere Visualisierung ist in Chem. Eur. J. 1997, 3, No. 8, 1244ff.
zu finden. Die Autoren (R. Glaser und D. Farmer) benutzen ein eigenes
Programm namens CCGVF. Ich weiss leider nicht, ob sie es herausgeben.

Vielleicht hilft dies ein bisschen weiter,

Magnus
--
========================================================================
Magnus Kessler                  [email-masked]
PhD Student
MPI fuer Kohlenforschung        Lembkestrasse 5
Strukturchemie                  D-45470 Muelheim / Germany
========================================================================

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I wrote Dr. Propelier and he sent me the program.

Best regards,
							Markus.

-- 
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Markus Metz
Universitaet Heidelberg					Tel.: 06221-54-6066
Organ.-Chem. Institut Lehrstuhl III			Fax: 06221-54-4885
Im Neuenheimer Feld 270
69120 Heidelberg
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