From wtwinter@mailbox.syr.edu Sun Oct 16 02:20:56 1994 Received: from SUVM.SYR.EDU for wtwinter@mailbox.syr.edu by www.ccl.net (8.6.9/930601.1506) id CAA08661; Sun, 16 Oct 1994 02:17:48 -0400 Received: from rodan.syr.edu by SUVM.SYR.EDU (IBM VM SMTP V2R2) with TCP; Sun, 16 Oct 94 02:18:39 LCL Received: by rodan.syr.edu (4.1/Spike-2.0) id AA10805; Sun, 16 Oct 94 02:18:02 EDT Date: Sun, 16 Oct 1994 02:18:01 -0400 (EDT) From: "William T. Winter" Subject: Re: CCL:MAC <-> DOS for MS WORD files To: "C.S.RAMAN" Cc: DLUGOGORSKI B Z , chemistry@ccl.net In-Reply-To: <9410150223.AA08711@bioc01.uthscsa.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > > Would anyone on the net know how to read MAC files on > > a DOS/MSWindows PC? The files were created on a MAC computer > > using MS WORD 5.x. If the machines are on a network you can use ftp (binary mode) to make the transfer. Once you have it in the PC, Word has converters which will enable you to process and save as a Word for Windows file. I haven't tried this but suspect that uploading the file via a modem connection might also work with something like 'zmodem'. Word has many other converters besides those which come with the program and microsofty will provide these upon request. The Wordstar to Word converter, for example, is quite good. From C867BUC%SEMOVM.BITNET@phem3.acs.ohio-state.edu Sun Oct 16 10:20:27 1994 Received: from phem3 for C867BUC%SEMOVM.BITNET@phem3.acs.ohio-state.edu by www.ccl.net (8.6.9/930601.1506) id JAA10292; Sun, 16 Oct 1994 09:42:47 -0400 Received: from SEMOVM (C867BUC@SEMOVM) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HIC8O84OZK8YACCL@phem3.acs.ohio-state.edu>; Sun, 16 Oct 1994 09:42:41 EDT Date: Sun, 16 Oct 1994 08:42:19 -0600 (CST) From: "Anthony J. Duben" Subject: Call for papers: 1995 Summer Computer Simulation Conference To: chemistry@ccl.net Message-id: <16OCT94.09401983.0033.MUSIC@SEMOVM> X-Mailer: MUSIC/SP V3.1.1 Content-transfer-encoding: 7BIT Announcement and Call for Papers 1995 Summer Computer Simulation Conference July 24-26, 1995 Westin Hotel Ottawa, Ontario, Canada "Enhancing Innovation and Competitiveness through Simulation" You are cordially invited to participate in the 1995 Summer Computer Simulation Conference. SCSC '95 will feature contributions in all aspects of simulation and modelling relating to discrete, continuous and combined systems. Sessions will be organized to discuss current modelling and simulation practice, innovative approaches, and research results. SCSC '95 Areas of Interest Include: Computational Intelligence (Neural Nets, Genetic Algorithms, and Fuzzy Systems) Distributed and Parallel Simulation Object-Oriented Simulation Optimization and Simulation Verification and Validation Visualization and Virtual Reality Aerospace Applications Distributed Interactive Simulation Embedded Systems Energy Resources Environmental Simulation Manufacturing/CCAD/CAM/CAE/CIM Marine and Undersea Applications Physical and Chemical Applications Accepted papers of the registered participants will be published in their entirety in the Proceedings. Only papers which have not been published elsewhere should be submitted. Initial screening of submissions will be done using ABSTRACTS, not full papers. You may send a full paper if you wish. How to submit abstracts: a. send one copy to SCS (SCSC '95) 4838 Ronson Court, Suite L San Diego CA 92111-1810 and another copy to Dr. T.I. Oren, Program Chair SCSC '95 Computer Science Department University of Ottawa 150 Louis Pasteur pri. Ottawa, Ontario K1N 6N5 CANADA oren@csi.uottawa.ca - or - b. send two (2) copies of the abstract (or paper) (particularly if the submission is in scientific and engineering applications) to Dr. Anthony J. Duben Associate Dean, College of Science and Technology Mail Stop 6000 Southeast Missouri State Univ. 1 University Plaza Cape Girardeau MO 63701-4799 c867buc@semovm.semo.edu deadlines: Nov. 15, 1994 Abstracts Jan. 15, 1995 Notice of Acceptance Mar. 30, 1995 Camera-Ready Manuscripts From elewars@alchemy.chem.utoronto.ca Sun Oct 16 13:20:34 1994 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.9/930601.1506) id MAA11421; Sun, 16 Oct 1994 12:57:39 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.9/8.6.9) id MAA07080 for chemistry@ccl.net; Sun, 16 Oct 1994 12:57:33 -0400 Date: Sun, 16 Oct 1994 12:57:33 -0400 From: "E. Lewars" Message-Id: <199410161657.MAA07080@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: Modeling Write it with *one* l and strike a blow for good sense. Help divest English of the orthographic absurdities with which generations of schoolmasters and schoolmaams have encumbered it. Errol Lewars === From combariz@rouge.phys.lsu.edu Sun Oct 16 16:20:32 1994 Received: from rouge.phys.lsu.edu for combariz@rouge.phys.lsu.edu by www.ccl.net (8.6.9/930601.1506) id QAA13059; Sun, 16 Oct 1994 16:12:34 -0400 Received: from bijou.phys.lsu.edu (bijou.chem.lsu.edu) by rouge.phys.lsu.edu (4.1/SMI-4.1) id AA18859; Sun, 16 Oct 94 15:09:20 CDT Received: by bijou.phys.lsu.edu (5.0/SMI-SVR4) id AA02009; Sun, 16 Oct 1994 15:09:50 +0600 Date: Sun, 16 Oct 1994 15:09:50 +0600 From: combariz@rouge.phys.lsu.edu (Jaime Combariza) Message-Id: <9410162009.AA02009@bijou.phys.lsu.edu> To: CHEMISTRY@ccl.net Subject: BSSE and DFT X-Sun-Charset: US-ASCII Content-Length: 230 Hi netters: I was wondering if somebody is familiar with DFT calculations where the effects of basis sets superposition errors (BSSE) have been included? Any system would be helpful, e.g. water dimer. Thanks Jaime E. Combariza From cachau@uqbar.ncifcrf.gov Sun Oct 16 19:20:34 1994 Received: from uqbar.ncifcrf.gov for cachau@uqbar.ncifcrf.gov by www.ccl.net (8.6.9/930601.1506) id TAA15461; Sun, 16 Oct 1994 19:14:37 -0400 Received: by uqbar.ncifcrf.gov (931110.SGI/930416.SGI.AUTO) for CHEMISTRY@ccl.net id AA17889; Sun, 16 Oct 94 19:13:32 -0700 From: "cachau" Message-Id: <9410161913.ZM17887@uqbar.ncifcrf.gov> Date: Sun, 16 Oct 1994 19:13:26 -0700 In-Reply-To: combariz@rouge.phys.lsu.edu (Jaime Combariza) "CCL:BSSE and DFT" (Oct 16, 3:09pm) References: <9410162009.AA02009@bijou.phys.lsu.edu> X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: combariz@rouge.phys.lsu.edu (Jaime Combariza) Subject: Re: BSSE and DFT Cc: CHEMISTRY@ccl.net Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Martina Kieninger & Sandor Suhai from the Dept. of Mol. Biophysics, Deutsches Krebsforschungszentrum, Heidelberg, Germany, have an article in a recent number of the International Journal of Quantum Chemistry [Vol. 52, 465-478 (1994)], titled "Density Functional Studies on Hydrogen-Bonded Complexes". They report there BSSE calculations (counterpoise) in H-bond complexes using DFT calculations. Some of the energy _differences_ in the energy of formation of the complexes with/without BSSE correction are, for water dimer 3.0 Kcal/mol, for methanol dimer 1.6 Kcal/mol, and for NH3-NH4+ complex 2.0 Kcal/mol. All values using 6311/311/1 atomic basis set and Becke-Perdew. The paper contain much more information (different basis sets, exchange potential schemes, etc.). REC From cachau@uqbar.ncifcrf.gov Sun Oct 16 20:20:35 1994 Received: from uqbar.ncifcrf.gov for cachau@uqbar.ncifcrf.gov by www.ccl.net (8.6.9/930601.1506) id TAA15852; Sun, 16 Oct 1994 19:48:51 -0400 Received: by uqbar.ncifcrf.gov (931110.SGI/930416.SGI.AUTO) for CHEMISTRY@ccl.net id AA18048; Sun, 16 Oct 94 19:47:47 -0700 From: "cachau" Message-Id: <9410161947.ZM18046@uqbar.ncifcrf.gov> Date: Sun, 16 Oct 1994 19:47:41 -0700 In-Reply-To: "cachau" "CCL:BSSE and DFT" (Oct 16, 7:13pm) References: <9410162009.AA02009@bijou.phys.lsu.edu> <9410161913.ZM17887@uqbar.ncifcrf.gov> X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: ("cachau") Subject: Re: BSSE and DFT Cc: CHEMISTRY@ccl.net Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 In my previous e-mail I mixed values from the Perdew and Becke-Perdew columns. The correct values using Becke-Perdew (see the original article for details) are: Water Dimer 2.4 Methanol Dimer 1.3 NH3-NH4+ 6.3 These are the _errors_ (as computed using the counterpoise method), in all cases using 6311/311/1 atomic basis set. All values in Kcal/mol. REC