From MUEM@iuct.fhg.de Thu Mar 28 04:19:13 1996 Received: from fhg.de for MUEM@iuct.fhg.de by www.ccl.net (8.7.1/950822.1) id EAA17212; Thu, 28 Mar 1996 04:12:12 -0500 (EST) From: Received: by fhg (fhg.de) with PRESMTP; Thu, 28 Mar 96 10:12:10 +0100 from FHG-GATEWAY X-Env: MUEM@iuct.fhg.de -> chemistry@www.ccl.net Date: Thu, 28 Mar 96 10:12:05 +0100 Received: by fhg (fhg.de) with PSI; Thu, 28 Mar 96 10:12:05 +0100 from 45297290070 Message-Id: <9603280912.AA13134@fhg.de> To: Subject: MOPAC Charges ? Dear CCLers, MOPAC calculates "NET ATOMIC CHARGES" in a really simple manner: atom electron densities are calculated as a sum of the diagonal elements of the density matrix, and net atomic charges are then calculated by subtracting this value from the core charge. I know, there are much better methods for charge calculation (ESP...), however, can anybody tell me, whether this method has a special name, or can give me a literature reference ? Thank you Martin *----------------------------------------------------------------------------- * Dr. Martin Mueller * Fraunhofer-Institute for Environmental Chemistry and Ecotoxicology * (Dep.: Environmental Information and Evaluation Systems) * Postfach 1260 * D-57377 Schmallenberg * Germany * Phone : *49-2972-302 227 * FAX : *49-2972-302 319 * email : muem@iuct.fhg.de *----------------------------------------------------------------------------- From owner-chemistry@ccl.net Thu Mar 28 05:19:13 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id EAA17319; Thu, 28 Mar 1996 04:27:17 -0500 (EST) Received: from quimica.urv.es for ricart@quimica.urv.es by bedrock.ccl.net (8.7.1/950822.1) id EAA01587; Thu, 28 Mar 1996 04:27:00 -0500 (EST) Received: by quimica.urv.es (AIX 3.2/UCB 5.64/4.03) id AA37895; Thu, 28 Mar 1996 09:56:55 +0100 From: ricart@quimica.urv.es (Josep M. Ricart) Message-Id: <9603280856.AA37895@quimica.urv.es> Subject: CAT'96 Satellite, 10-12 June, Barcelona To: chemistry@ccl.net (Computational Chemistry) Date: Thu, 28 Mar 1996 09:56:54 +0100 (NFT) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit "LARGE SCALE COMPUTATIONS IN CHEMISTRY: APPLICATIONS TO MATERIAL SCIENCE" 10, 11 and 12 June 1996 Department of Physical Chemistry University of Barcelona Barcelona, Spain The organizing committee of the "6TH INTERNATIONAL CONFERENCE ON THE THEORETICAL ASPECTS OF HETEROGENOUS CATALYSIS", CAT-96, is pleased to announce the above workshop as a satellite of CAT-96. The workshop is organized by the Department of Physical Chemistry of the University of Barcelona and the Department of Chemistry of the Rovira i Virgili University and it is possible thanks to the help of the "Centre de Supercomputacio de Catalunya" (CESCA). The workshop will be held at the Physics Faculty of the University of Barcelona from Monday to Wednesday, June 10-12 1996, immediately following the CAT-96 Tarragona meeting on June 2 to 7. The workshop is addressed to graduate students with a background in quantum chemistry, condensed matter physics, or other areas related to material science. The sessions will consist of a series of talks of about 50 or 20 minutes followed by an open discussion of about 10 minutes. Active participation of the students is highly encouraged. The schedule program for the three days workshop is the following: Monday, 10 0.- Introduction 9:00 P. S. Bagus, University of Barcelona 1.- Theoretical Approaches 9:30 E. J. Baerends, Free University of Amsterdam "An Introduction to DFT" 10:30 Coffee Break 11:00 R. Dovesi, University of Torino "Introduction to Ab Initio Methods for Periodic Systems" 12:00 O. Gropen, University of Tromso "Introduction to Relativistic Quantum Chemistry" 13:00 Lunch 15:00 U. Wahlgren, University of Stockholm "Comparison of DFT and Ab Initio Methods" 16:00 P. S. Bagus, University of Barcelona "New Techniques for Wave Function Analysis" Tuesday, 11 2.- Computational Tools For Large Scale Calculations 9:00 J. Rubio, University of Barcelona "Use of Pseudopotentials" 9:30 A. Marquez, University of Sevilla "Parallel Computation in Chemistry" 10:30 Coffee Break 11:00 R. Dovesi, University of Torino "The Crystal Program For Extended Systems: Hartree-Fock and DFT Schemes with Local Basis Sets" 3.- Visualization Programs 12:00 K. Hermann, Fritz-Haber Institute "Using BALSAC to Build and Analyze Surfaces and Molecules" 13:00 Lunch 15:00 A. Marquez, University of Sevilla "KGNGRAF" 4.- Applications 16:00 K. Hermann, Fritz-Haber Institute "Adsorbate Binding and Reactions at Surfaces" 17:00 Demonstration of BALSAC and KGNGRAF Wednesday, 12 9:00 P. S. Bagus, University of Barcelona "Cluster Models for Surfaces and Solids" 10:00 E. J. Baerends, Free University of Amsterdam "Applications of DFT to Surfaces" 11:00 Coffee Break 11:30 F. Illas, University of Barcelona "Magnetic Coupling in Ionic Solids" 12:00 J. M. Ricart, University of Tarragona "Chemisorption on Oxide Surfaces" 12:30 U. Wahlgren, University of Stockholm "Transition Metal Surfaces" 5.- Summary 13:30 Round Table Registration Information There will be no registration fee. The number of students at the workshop will be limited to about 60 people. Participants have to look for its own accommodation but you can contact us if help and/or advice is needed. Different options for the meals are available in the University campus. Please send this form by fax, mail or e-mail to the following address, Carmen Sousa Departament de Quimica Fisica Universitat de Barcelona Marti i Franques 1 08028 Barcelona (Spain) Phone: 34-3-4021229 Fax: 34-3-4021231 E-mail: carme@hal6000.qf.ub.es Complete in block capitals Last Name: First Name: Position: Organization: Address: City and Postal Code: Country: Phone: Fax: E-mail: ----------------------------------------