Subject: Re: CCL:AIM software

From: Jamie Platts <Platts!at!Cardiff.ac.uk>
Date: Fri, 21 Nov 2003 08:43:11 +0000 (GMT)

Hi Alan - the main programs for performing AIM that I'm aware of are:

Bader's AIMPAC (http://www.chemistry.mcmaster.ca/aimpac/),

Popelier's MORPHY (http://morphy.ch.umist.ac.uk/),

Biegler-Konig's AIM2000 (http://www.aim2000.de/),

Gaussian98/03 (http://www.gaussian.com)

To my mind, all have their own strengths. AIMPAC has all the experience of
Bader's group behind it, and is very flexible and widely used across the
world. MORPHY has had a lot of effort put into making it very robust and
rigorous. It is an excellent program in my opinion, and still very much
supported and actively being developed.

AIM2000 takes a different approach, with a very easy to use and attractive
GUI - an excellent entry point to the whole method, but perhaps not as
flexible or widely used as those above, and will only run under Windoze.

In my experience, the Gaussian implementation is disappointing - it is
very slow compared to the above, and seems to fail far too often for my
liking. On the plus side, it's almost completely automatic, so when it
does work it's very straightforward. It also has no graphics capability
that I'm aware of, unlike all others above.

  Hope this is useful,

  Jamie

----------------------------------------------------------
  Jamie Platts
  Dept. of Chemistry  		Phone: +44 (0) 2920 874950
  Cardiff University 	 	Email: platts!at!cf.ac.uk
  P.O. Box 912 			FAX:   +44 (0) 2920 874030
  Cardiff CF10 3TB 		www.cf.ac.uk/chemy

On Thu, 20 Nov 2003, Alan Shusterman wrote:

 I am interested in obtaining software (free or commercial) to perform
 Atoms-in-Molecules analyses on electron density distributions and convert
 some of the results into graphical images.

 I'm using Spartan04(W2000) and Jaguar (Linux) to calculate wave
 functions, so I figure I'll probably have to do some file conversion to
 create the necessary input.

 Can anyone recommend Windows/Linux software that they
 *currently/recently* use that might be appropriate for this? By the same
 token, can anyone warn me about software that would be too
 difficult/out-of-date to use?

 I have just visited the Morphy98 and AIM2000 web pages, but I can't
 tell if these programs are still being maintained (the web pages haven't
 changed for a year or more!?).
>
> -Alan
>
> ====
>
> Alan Shusterman
> Department of Chemistry
> Reed College
> 3203 S.E. Woodstock Blvd.
> Portland, OR 97202-8199
> 503-517-7699
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