From badertscher@org.chem.ethz.ch Sun May 18 08:43:08 1997 Received: from org.chem.ethz.ch for badertscher@org.chem.ethz.ch by www.ccl.net (8.8.3/950822.1) id HAA00928; Sun, 18 May 1997 07:45:54 -0400 (EDT) Received: from [129.132.67.36] (chn-c63d.ethz.ch [129.132.67.36]) by org.chem.ethz.ch (940816.SGI.8.6.9/8.6.10) with ESMTP id NAA21044 for ; Sun, 18 May 1997 13:38:16 +0100 X-Sender: badertscher@aida.ethz.ch Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Sun, 18 May 1997 12:46:06 +0100 To: chemistry@www.ccl.net From: Martin Badertscher Subject: G92 cannot handle T-symmetry Cory Pye wrote: > I am trying to run a large molecule of symmetry T. I keep getting the error > > Error permuting atoms in Fill, LPerm: > 1 0 0 0 0 0 0 0 0 0 > 0 0 0 0 0 0 0 0 0 0 > 0 0 0 0 0 0 0 0 0 0 > 0 0 0 0 0 0 0 0 0 0 > 0 0 0 0 0 0 0 0 0 0 > 0 0 0 0 0 > Symmetry turned off: > Error termination in Lnk1e. G92 is not able to handle this high symmetry. G94 is, so you best upgrade your software if you are working with high symmetry point groups. I have a workaround handy for the point groups Th and Td. The highest symmetry still recognized by G92 is S6 and D3 respectively. Yet coding is complicated. Martin Badertscher