From genghis@darkwing.uoregon.edu Thu May 8 20:41:55 1997 Received: from darkwing.uoregon.edu for genghis@darkwing.uoregon.edu by www.ccl.net (8.8.3/950822.1) id UAA06571; Thu, 8 May 1997 20:38:00 -0400 (EDT) Received: from localhost (genghis@localhost) by darkwing.uoregon.edu (8.8.5/8.8.5) with SMTP id RAA21721; Thu, 8 May 1997 17:37:50 -0700 (PDT) Date: Thu, 8 May 1997 17:37:50 -0700 (PDT) From: Dale Andrew Braden To: Alan Shusterman cc: sparlist@wavefun.com, chemistry@www.ccl.net Subject: Re: CCL:Symmetry bug In-Reply-To: <3184514@isis.Reed.EDU> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 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 genghis@darkwing.uoregon.edu