From chemistry-request@ccl.net Wed Apr 10 06:55:05 1991 Date: Wed, 10 Apr 91 10:39:18 +02 From: "Daniel P. Vercauteren" Subject: Pickup, Car To: chemistry@ccl.net Status: RO ========================================================================= ************************************************************* * * * Facultes Universitaires Notre-Dame de la Paix * * Faculte des Sciences * * * * National Programme in Information Technology * * Large Scale Computing in Quantum Physics and Chemistry * * * * announce: * * * ************************************************************* ************************************************************* * * * Four Advanced Lectures on * * * * THEORY OF LINEAR AND NON-LINEAR MOLECULAR RESPONSES (Part 1) * * ============================================================ * * * * by * * * * Barry PICKUP * * Sheffield, UK * * * * on Tuesday April 16, Wednesday April 17, * * Thursday April 18, and Friday April 19 1991 * * from 16h00 to 18h00 * * Room CH2, Faculte des Sciences, * * 2, rue Grafe, 5000 - Namur * * * ************************************************************* ************************************************************* * * * Three Advanced Lectures on * * * * AB INITIO MOLECULAR DYNAMICS * * ============================ * * * * by * * * * Roberto CAR * * Geneva-Lausanne, Switzerland * * * * on Wednesday April 24, Thursday April 25, * * and Friday April 16 1991 * * from 16h00 to 18h00 * * Room CH2, Faculte des Sciences, * * 2, rue Grafe, 5000 - Namur * * * ************************************************************* ************************************************************* * * * Information * * ----------- * * Prof. J.M. Andre * * Prof. J.P. Vigneron * * Dr. D.P Vercauteren * * Departement de Chimie * * FUNDP * * 61 Rue de Bruxelles * * 5000 Namur * * Tel: 081/724553, 724711, 724550 * * Fax: 081/230391 * * EARN: ANDRE@BNANDP11, VIGNERON@BNANDP11, VERCAU@BNANDP11 * * * ************************************************************* ************************************************************* * * * Send this back to Dr. M.C.Andre: MCANDRE@BNANDP11 * * * * Name ....................................................... * * Address .................................................... * * .................................................... * * .................................................... * * .................................................... * * e-mail ..................................................... * * * * I plan to attend (please indicate) * * < > the lectures of Prof. Pickup * * < > the lectures of Prof. Car * * and * * < > need information on how to reach the place * * < > need information on lodging in Namur * * * ************************************************************* Acknowledge-To: From jkl@ccl.net Wed Apr 10 09:52:23 1991 Date: Wed, 10 Apr 91 09:35:29 EDT From: jkl@ccl.net Subject: Re: O3 Potential Surface To: chemistry@ccl.net Status: R I am posting a message for Jan Martin, which ended up at chemistry-request mailbox instead of chemistry@ccl.net maibox [I am gald to do that !] >From LJOB1@BDILUC01.bitnet Wed Apr 10 04:17:12 1991 >Date: Wed, 10 Apr 91 10:06:44 +0100 >From: LJOB1%BDILUC01@OHSTVMA.ACS.OHIO-STATE.EDU >Subject: Reply to O3 potential surface >To: chemistry-request@ccl.net Dear Professor Smith, O3 has been the subject of quite a lot of recent work, as it is a very demanding 'benchmark' for electron correlation methods. An incomplete list of papers follows below: [1] T. J. Lee, Chem. Phys. Lett. 169 (1990) 529. [2] T. J. Lee and G. E. Scuseria, J. Chem. Phys. 93 (1990) 489. [3] J. F. Stanton, R. J. Bartlett, D. H. Magers and W. N. Lipscomb, Chem. Phys. Lett. 163 (1989) 333. [4] K. Raghavachari, G. W. Trucks, J. A. Pople and E. Replogle, Chem. Phys. Lett. 158 (1989) 207. [5] G. E. Scuseria, T. J. Lee, A. C. Scheiner and H. F. Schaefer III, J. Chem. Phys. 90 (1989) 5635. [6] D. H. Magers, W. N. Lipscomb, R. J. Bartlett and J. F. Stanton, J. Chem. Phys. 91 (1989) 1945. Very large basis sets have been employed in the first two; anharmonic features of the potential surface are considered there too. Agreement between computed and experimental frequencies is impressive. Sincerely, Jan M.L. Martin Department SBM Limburgs Universitair Centrum B-3590 Diepenbeek, Belgium LJOB1@BDILUC01.BITNET From chemistry-request@ccl.net Wed Apr 10 10:09:04 1991 Date: Wed, 10 Apr 91 09:55 EST From: "DOUGLAS A. SMITH" Subject: visiting faculty position/research To: chemistry@ccl.net Status: R I have an opening in my research group for a visiting faculty member in residence during the 1991-92 academic year (including the summer of 1992). This person would need to supply their own funding, but up to $5000 may be available if some of the details of the visit could be worked out before 1 May. My research includes computational organic chemistry at the molecular mechanics, semiempirical and ab initio MO levels. We are working on reaction mechanisms of electrocyclizations, substituent effects on the silicon alpha and beta effects, hydrogen bonding in amides (intra and intermolecular) and the structure and rearrangement chemistry of nitrenium ions. Other areas of mutual interest can be discussed as well. My research group maintains nine computers and workstations including a VAXcluster of 3 microVAX's, 3 DECstation 3100's and a DECserver 3100, and two Apollo DN4500 workstations. The Department of Chemistry will take delivery of a Stardent 3040 (4 processor, parallel and vector) minisuper workstation this summer. The campus has a VAX 6420 which we use. We also have ample time on the Ohio Supercomputer Center's Cray Y-MP/864 (current allocation in excess of 350 hours with 900 more pending). Interested persons can contact me as indicated below. Reprints and preprints are available on request. Douglas A. Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email FAX0236@UOFT02.UTOLEDO.EDU bitnet FAX0236@UOFT02