Re: CCL:Symmetry bug

[Dale Andrew Braden <genghis - at - darkwing.uoregon.edu>]

 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 - at - darkwing.uoregon.edu