From owner-chemistry@ccl.net Thu Dec 30 03:31:00 2010 From: "Marcel Swart marcel.swart-.-icrea.cat" To: CCL Subject: CCL: Benzene Dimer Conformation Message-Id: <-43470-101230030950-29392-Zth+j6hYDj9Szpw3PNEBUw#server.ccl.net> X-Original-From: Marcel Swart Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Thu, 30 Dec 2010 09:09:58 +0100 Mime-Version: 1.0 (Apple Message framework v1082) Sent to CCL by: Marcel Swart [marcel.swart+*+icrea.cat] If it is just these three conformations, have a look at: J. Phys. Chem. A 2004, 108, 10200-10207 Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations Mutasem Omar Sinnokrot and C. David Sherrill http://dx.doi.org/10.1021/jp0469517 On 30 Dec 2010, at 01:56, Eliac Brown Eliacbrown*|*yahoo.com wrote: > Dear All > I tried couple of times to optimize the various conformations of benzene- > benzene dimer (T-shape, displaced and sandwich), without any achievement. All > of them went to the displaced conformations. I used MP2/6-311+G** level of > optimization. > So, I was wondering if you have the optimized structures of these conformations > where I may start my calculation at. I would appreciate your help. =================================== dr. Marcel Swart ICREA Research Professor at Institut de Química Computacional Universitat de Girona Facultat de Cičncies Campus Montilivi 17071 Girona Catalunya (Spain) tel +34-972-418861 fax +34-972-418356 e-mail marcel.swart]_[icrea.cat marcel.swart]_[udg.edu web http://www.marcelswart.eu ===================================