From maiden@RedBrick.DCU.IE Sat Apr 12 08:35:42 1997 Received: from tolka.dcu.ie for maiden@RedBrick.DCU.IE by www.ccl.net (8.8.3/950822.1) id IAA09571; Sat, 12 Apr 1997 08:07:02 -0400 (EDT) Received: from Nurse.RedBrick.DCU.IE by tolka.dcu.ie; (5.65v3.2/1.1.8.2/14Feb96-0535PM) id AA09548; Sat, 12 Apr 1997 13:07:09 +0100 Received: from localhost (maiden@localhost) by RedBrick.DCU.IE (SomeMTA) with SMTP id NAA15735 for ; Sat, 12 Apr 1997 13:04:07 +0100 (BST) Organisation: DCU Networking Society X-Disclaimer: The DCUNS is not responsible for the content of this message Date: Sat, 12 Apr 1997 13:04:06 +0100 (BST) From: michael nolan To: chemistry@www.ccl.net Subject: symmetry. Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dia dhit CCL. I'm carrying out a geometry optimisation of the cyclopentadienyl anion, but there seems to be a slight problem. Using what little infomration I could find on the geomtry of this molecules (Dewar et al JACS 1973) I get either C2v or Cs symmetry. What I want is D5h symmetry, as this provides the correct designation of the MOs to be used in interacting with a transition metal carbonyl. Is there any way, using GAMESS-UK or Gaussian94 to somehow force D5h symmetry on this molecule or does anyone know of any previous claculations on the geometry of Cp-. Any answers are gratefully recieved. yours michael Der Kobold hat gesprochen ****************************************************************************** Michael Nolan (nearly BSc.) Dublin City University (quantum chem.) 41 Woodview Chemistry + German Year 4 Lucan Co. Dublin Ireland / Republic of Ireland / ROI / Eire Email: Maiden@redbrick.dcu.ie ****************************************************************************** From eslone@patriot.net Sat Apr 12 11:35:45 1997 Received: from jefferson.patriot.net for eslone@patriot.net by www.ccl.net (8.8.3/950822.1) id KAA10175; Sat, 12 Apr 1997 10:43:53 -0400 (EDT) Received: from eric (th-0-1.patriot.net [206.151.9.10]) by jefferson.patriot.net (8.7.4/8.7.3) with SMTP id KAA12642 for ; Sat, 12 Apr 1997 10:42:15 -0400 Message-ID: <334F9FDC.4625@patriot.net> Date: Sat, 12 Apr 1997 10:44:44 -0400 From: "J. Eric Slone" Reply-To: eslone@patriot.net Organization: Scientific Consulting Services X-Mailer: Mozilla 3.0Gold (Win95; U) MIME-Version: 1.0 To: Computational Chemistry List Subject: ISO Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi: Has anyone out there used a program called "Kekule" that can convert scanned structures to MDL molfiles? It seems pretty expensive ($600) so I'd like to make sure it works well before I buy it. Any opinions, biased or not, are welcomed! ;) Eric ___________________________________________________________________ J. Eric Slone Scientific Consulting Services 5500 Holmes Run Parkway, Suite 501 Alexandria, Virginia 22304-2851 Phone: (703) 461-7078 mailto:eslone@patriot.net Fax: (703) 751-6639 http://www.patriot.net/users/eslone ___________________________________________________________________ "Nature uses only the longest threads to weave her patterns, so each small piece of her fabric reveals the organization of the entire tapestry." Richard P. Feynman