Subject: AIM problem

From: "Dale A. Braden" <[email-masked]>
Date: Wed, 14 Apr 1999 07:30:59 -0700 (PDT)

Dear CCL,

A while ago I posted a request for help in calculating AIM charges/spin
densities for an (open-shell) metallocene using G98.  From the responses,
I gather that AIM methods are still not up to treating ring systems yet. 

In addition to the AIM code in the Gaussian programs, the respondents to
my posting made me aware of the AIMPAC package, freely available from

 http://www.chemistry.mcmaster.ca/aimpac/

There is also the MORPHY program (not free, I think, for the full
version):

 http://www.ch.umist.ac.uk/morphy/

Morphy cannot yet handle open shell systems.  AIMPAC can, and indeed the
PROMEGA algorithm in the PROAIMV module was able to calculate atomic
charges for my system.  However, it seems that PROAIMV can only treat one
atom at a time, and spin densities seem not to be available, even though
unrestricted wave functions are recognized. 

Best wishes to all,

Dale

Dale Braden
Department of Chemistry
University of Oregon
Eugene, OR 97403-1253
[email-masked]