Subject: trouble with AIM

From: "Dale A. Braden" <[email-masked]>
Date: Tue, 6 Apr 1999 16:10:19 -0700 (PDT)

Dear CCL,

I'm using AIM to study the charge densities in some organometallic
compounds containing cyclopentadienyl and benzene rings.  As expected, the
AIM code fails because of the rings, giving me the following error: 

 Irreparable ring damage: the gap cannot be bridged in a unique way

I'm using the AIM package contained in Gaussian 98, and I notice that
several internal options are available for controlling various aspects of
the AIM calculation.  Does anyone know whether any of these might be
adjusted so that delocalized ring systems do not cause the AIM calculation
to fail?  Or does someone know whether the PROMEGA algorithm in the AIMPAC
package is appropriate for this kind of problem?

Best wishes to all,

Dale

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