From patrikj@moore.Kemi.UU.SE Wed May 13 08:30:53 1998 Received: from akka.kemi.uu.se for patrikj@moore.Kemi.UU.SE by www.ccl.net (8.8.3/950822.1) id HAA02132; Wed, 13 May 1998 07:57:03 -0400 (EDT) Received: from moore.Kemi.UU.SE (moore.Kemi.UU.SE [130.238.22.35]) by akka.kemi.uu.se (8.8.8/8.8.8) with SMTP id OAA02401 for <@akka.kemi.uu.se:chemistry@www.ccl.net>; Wed, 13 May 1998 14:17:44 +0100 (WET DST) Received: by moore.Kemi.UU.SE (950413.SGI.8.6.12/930416.SGI) for chemistry@www.ccl.net id NAA25307; Wed, 13 May 1998 13:53:43 -1500 From: "Patrik Johansson" Message-Id: <9805131353.ZM25305@moore.Kemi.UU.SE> Date: Wed, 13 May 1998 13:53:42 +0000 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Raman/IR spectra Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers Does anyone know of a program which can be used to construct an artificial vibrational spectrum from a Freq calculation in G94 or similar e.g. using the .log file or .chk file ? For my purpose it would be nice if overlapping bands, overtones and mixed bandforms could be treated as well as the possibility to change the FWHH parameter for each band individually. Thanks for any answers and of course I will summarise the replies. Patrik -- Dr Patrik Johansson Inorg. Chem. Angstromlaboratory Box 538 SE-751 21 Uppsala Uppsala University SWEDEN patrikj@moore.kemi.uu.se From genghis@darkwing.uoregon.edu Wed May 13 19:30:46 1998 Received: from darkwing.uoregon.edu for genghis@darkwing.uoregon.edu by www.ccl.net (8.8.3/950822.1) id SAA05569; Wed, 13 May 1998 18:59:24 -0400 (EDT) Received: from localhost (genghis@localhost) by darkwing.uoregon.edu (8.8.8/8.8.8) with SMTP id PAA07709 for ; Wed, 13 May 1998 15:59:24 -0700 (PDT) Date: Wed, 13 May 1998 15:59:24 -0700 (PDT) From: "Dale A. Braden" To: cclpost Subject: G94:help with IRC Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, I've optimized the geometry of a benzenoid molecule to a first-order saddle point using G94, but I want a true minimum energy geometry. I've tried moving the nuclei in the direction of the normal mode corresponding to the imaginary frequency, but the DFT/SCF process fails. Now I'm trying using the IRC method, but this has always failed in the past, and is failing again now. The problem is that the default options for this method in my experience always cause the displacements to become huge, and in any case the geometry never converges. I've also tried using a stepsize of 0.02 au in conjunction with VeryTight convergence, but this took many steps to optimize the geometry of the first structure, and the final energy was higher than that of the starting geometry. What's the trick with using IRC? Best wishes to all, Dale Dale Braden Department of Chemistry University of Oregon Eugene, OR 97403-1253 genghis@darkwing.uoregon.edu From arthur@csb0.IPC.PKU.EDU.CN Wed May 13 21:30:48 1998 Received: from csb0.IPC.PKU.EDU.CN for arthur@csb0.IPC.PKU.EDU.CN by www.ccl.net (8.8.3/950822.1) id UAA05954; Wed, 13 May 1998 20:45:27 -0400 (EDT) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA16614; Thu, 14 May 98 08:44:36 -0700 Date: Thu, 14 May 1998 08:44:34 -0700 (PDT) From: Arthur Wang To: CCL mailing list Subject: Summary: Fuzzy logic Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Several days ago, I put forward the question of "what is fuzzy logic". Now here comes back the summary of answers. My original query is: ?????????????????????????????????????????????????????????????????????????? Dear CCLers, I often come across the word "fuzzy logic" in the literature and I cannot help wondering what it is. Can anybody here point out some good starting references to read? ?????????????????????????????????????????????????????????????????????????? Answers: *************************************************************************** Date: Mon, 11 May 1998 11:51:40 -0500 From: "Thomas R. Cundari" Dear Arthur, There is a recent book by Rouvray on the apps of fuzzy logic to chemistry. Here is the info from Amazon.com Fuzzy Logic in Chemistry, D. H. Rouvray (Editor) Hardcover, 300 pages Published by Academic Pr Publication date: March 1997 ISBN: 0125989105 Two very interesting papers on using fuzzy logic to classify the chemical elements have been published recently in JCICS. C Sarbu et al. J. Chem. Info & Comput. Sci. 1996, 36, 1098-1108. Pop et al. J. Chem. Info & Comput. Sci. 1996, 36, 465-482. Tom Cundari ========================================================================== Professor Tom Cundari phone:901-678-2629 Department of Chemistry email: tcundari@memphis.edu University of Memphis FAX: 901-678-3447 Memphis, TN 38152-6060 www.chem.memphis.edu/compchem.html Research: Comp inorganic chemistry, artificial intelligence apps in chemistry; catalysis; advanced materials; ab initio, semi- empirical & MM modeling of metal complexes *** Starting Fall '98 @ UofM: PhD w/ concentration in Comp Chem *** ========================================================================== *************************************************************************** >From zauhar@elara.tripos.com Tue May 12 01:45:12 1998 Arthur, I just got an interesting book, "Fuzzy Logic and Neurofuzzy Applications Explained", by Constantin von Altrock (Prentice Hall, 1995). I have not had the chance to read it through, but it seems like an excellent introduction. I got it very cheaply from a discount bookseller, I am sorry I don't still have the address. It includes some free software on an attached diskette - Windoze, unfortunately ;-( You may be able to locate this book on the web (try www.amazon.com, for example). Good luck, Randy All opinions expressed here are mine, not my employer's ///////////////////////////////////////////////////////////////////////// \\ Randy J. Zauhar, PhD | E-mail: zauhar@tripos.com // \\ Tripos, Inc. | : zauhar@fastrans.net // \\ 1699 S. Hanley Rd., Suite 303 | Phone: (314) 647-1099 Ext. 3382 // \\ St. Louis, MO 63144 | // ///////////////////////////////////////////////////////////////////////// ** ** ** "If you have conceptions of things that you can have no conception ** ** of, then the conception and the thing appear to co-incide." ** ** --- C.G. Jung ** ************************************************************************* *************************************************************************** >From snmjohnson@iclub.org Tue May 12 06:39:03 1998 Arthur, Fuzzy logic is a term related to the 'allowance' of the answer of 'maybe' in a binary system. A logical state usually defined as on or off (true or false), but in this case, you can have really on, kinda on, kinda off, really off (true, mostly true, mostly false, false). Here are some sites that have more information that I can provide here. I hope they contain the answers you're looking for. http://www.fuzzytech.com/e_a_esa.htm http://www-dse.doc.ic.ac.uk/~nd/surprise_96/journal/vol2/sbaa/article2.html http://www.iol.ie/~rmanley/fuzzy.htm Sean snmjohnson@iclub.org *************************************************************************** >From pklan@uivt1.uivt.cas.cz Tue May 12 16:34:43 1998 Dear Arthur, I am not chemistry people, however the following book Klir, Ynan: Fuzzy Sets and Fuzzy Logic: Theory and Applications Prentice Hall PTR, 1995 is fine for the first meeting with fuzzy logic. Best wishes Petr Klan ???????????????????????????????????????????????????????????? ???????????????????????????????????????????????????????????? Petr Klan Institute of Computer Science, Academy of Sciences of the Czech Republic Pod vodarenskou vezi 2, Prague 8, 182 07 - Czech Republic Phone: (+4202) 66053850 Fax: (+4202) 8585789 E-mail: pklan@uivt.cas.cz WWW-page: www.uivt.cas.cz/~pklan *************************************************************************** Hope these helps! Arthur _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ Arthur Wang Doctoral Candidate _/ _/ Molecular Design Lab _/ _/ Institute of Physical Chemistry, Peking University _/ _/ Beijing 100871, P.R.China _/ _/ _/ _/ E-mail: arthur@ipc.pku.edu.cn _/ _/ Tel: 86-10-62751490 Fax: 86-10-62751725 _/ _/ WWW: http://www.ipc.pku.edu.cn/moldes/arthur/arthur.html _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/