Subject: Re: CCL:Symmetry bug

From: Dale Andrew Braden <[email-masked]>
Date: Thu, 8 May 1997 17:37:50 -0700 (PDT)

Dear Alan,

I have had all kinds of problems with Spartan in controlling molecular
symmetry, and I have rarely been able to work around them.  Spartan seems
to use rather loose cutoffs in determining molecular symmetry.  The
Builder would tell me that the molecule had Cs symmetry, but when I
transferred the coordinates to Gaussian 94, it was C1.  I looked at the
coordinates carefully, and found that they did not in fact describe a Cs
structure-- close, but not exactly, and Gaussian 94 spotted the
difference.  If you haven't already done so, check to make sure that the
cartesian coordinates show reflection symmetry EXACTLY.

Best regards,
Dale 

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