From cscwyt@leonis.nus.sg Mon May 20 07:54:09 1996 Received: from nusunix2.nus.sg for cscwyt@leonis.nus.sg by www.ccl.net (8.7.1/950822.1) id HAA14958; Mon, 20 May 1996 07:37:27 -0400 (EDT) Received: from leonis.nus.sg (leonis.nus.sg [137.132.1.18]) by nusunix2.nus.sg (8.7.5/8.7.3) with ESMTP id TAA19751 for ; Mon, 20 May 1996 19:37:09 +0800 Received: (from cscwyt@localhost) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) id TAA03786; Mon, 20 May 1996 19:37:09 +0800 Date: Mon, 20 May 1996 19:37:09 +0800 From: Wong Yat-Ting Message-Id: <199605201137.TAA03786@leonis.nus.sg> To: chemistry@www.ccl.net Subject: Total Energy of Atoms Cc: cscwyt@leonis.nus.sg Dear Colleagues, I am looking for theoretical or experimental data for the total energy of atoms. I believe the total energy of an atom is the minimum energy to remove all the electrons, that is, sum of the corresponding ionization potentials. I would appreciate any help. Are there any Thanks. Best Regards, Yat-Ting Wong cscwyt@nus.sg From owner-chemistry@ccl.net Mon May 20 16:54:15 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id QAA23135; Mon, 20 May 1996 16:22:05 -0400 (EDT) Received: from theory.tc.cornell.edu for jeanne@tc.cornell.edu by bedrock.ccl.net (8.7.1/950822.1) id QAA05379; Mon, 20 May 1996 16:21:56 -0400 (EDT) Received: from [128.84.181.75] (JEANNE.TC.CORNELL.EDU [128.84.181.75]) by theory.tc.cornell.edu (8.6.9/8.6.6) with SMTP id PAA74230; Mon, 20 May 1996 15:26:28 -0400 Date: Mon, 20 May 1996 15:26:28 -0400 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: (Recipient list suppressed) From: jeanne@TC.Cornell.EDU (Jeanne C. Butler) Subject: Workshop on Advanced Topics in High Performance Computing +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Workshop on Advanced Topics in High Performance Computing + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Cornell Theory Center Cornell University, Ithaca, NY Monday, August 19 - Wednesday, August 21, 1996 Registration deadline: July 15, 1996 The Cornell Theory Center (CTC), a nationally funded high performance computing and communications center, is offering three days of lecture and discussion that take an in-depth look at specific topics in high performance computing. This workshop is intended for intermediate and expert parallel programmers who are actively involved in research that will benefit from the topics presented. The planned session titles are: - Multigrid Methods - Object-Oriented Methods for the Solution of Partial Differential Equations - A Parallel Partial Differential Equation Solver for Fluid Dynamics Computations - Special Topics in HPF Programming - Domain Decomposition and Parallel Code Optimization - Quantum Monte Carlo Methods for Continuum Systems - Data Explorer for Scientific Visualization - Iterative Methods For more information on this workshop and access to the registration form, please see http://www.tc.cornell.edu/Events/Advanced.Aug96/ From rivelino@ufba.br Mon May 20 17:54:15 1996 Received: from canudos.ufba.br for rivelino@ufba.br by www.ccl.net (8.7.1/950822.1) id RAA23754; Mon, 20 May 1996 17:36:06 -0400 (EDT) Received: by canudos.ufba.br (AIX 4.1/UCB 5.64/4.03) id AA29484; Mon, 20 May 1996 18:30:59 -0300 Date: Mon, 20 May 1996 18:30:59 -0300 (GRNLNDST) From: Roberto Rivelino de Melo Moreno To: chemistry@www.ccl.net Cc: Roberto Rivelino de Melo Moreno Subject: Reaction Field Theory (Code) Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters I would greatly like to get MOPAC version modified in 1989 by the Alan Katritzky's Group and publicated in the J. Org. Chem. 1989, which make quantitative predictions of tautomeric equilibria in aqueos solutions using AM1 with Reaction Field Teory. Although MOPAC7 and MOPAC93 versions include COSMO and Tomasi solvent models, I'm intersted on the Onsager's model, even knowing that this model don't yelds much better results. However, such modified routines are very important to my work. Does anybody can help me ? Thank you in advance. ********************************************************************** * Roberto R. M. Moreno ### * * Instituto de Fisica ### * * Universidade Federal da Bahia ##### * * Salvador - Ba, Brasil ####### * * ph: (071) 237-3610 ######### * * fax: (071) 237-0296 ########### * * e-mail: rivelino@ufba.br ############# * * http://www.ufba.br/ * **********************************************************************