From chemistry-request@www.ccl.net Sat Feb 20 13:46:47 1999 Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA28758 Sat, 20 Feb 1999 13:46:46 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id NAA26922 for chemistry@www.ccl.net; Sat, 20 Feb 1999 13:46:47 -0500 (EST) Date: Sat, 20 Feb 1999 13:46:47 -0500 (EST) From: "E. Lewars" Message-Id: <199902201846.NAA26922@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: G98W and MOLWIN 1999 Feb 20 Hello, Some readers may be familiar with the Windows program Molwin which visualizes Gaussian output (regardless of the platform on which the Gaussian calc was done) for publishable illustrations and allows you to animate the frequencies. For G94 freqs in contrast to G92, the keyword freq(HPMode) is needed [high-precision mode, the long form of freq output]. I now find that with G98W Molwin not only won't visualize the molecule or animate the freqs; it can't even recognize there is a Gaussian output job in its directory. I've tried to see what format change from G94W to G98W is causing the problem; no luck. Any suggestions? Thanks E. Lewars ==================================================== From chemistry-request@www.ccl.net Thu Feb 18 06:55:41 1999 Received: from bacchus.pc1.uni-duesseldorf.de (root@bacchus.pc1.uni-duesseldorf.de [134.99.152.11]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA28918 Thu, 18 Feb 1999 06:55:27 -0500 (EST) Received: from bacchus.pc1.uni-duesseldorf.de (jochen@localhost [127.0.0.1]) by bacchus.pc1.uni-duesseldorf.de (8.8.7/8.8.7) with SMTP id MAA28581; Thu, 18 Feb 1999 12:54:57 +0100 From: Jochen Kuepper Organization: Heinrich-Heine-Universitaet To: ep7@dent.okayama-u.ac.jp (masamura), CHEMISTRY@www.ccl.net Subject: Re: CCL:HYDROGEN BOND Date: Thu, 18 Feb 1999 12:51:37 +0100 X-Mailer: KMail [version 1.0.14] Content-Type: text/plain References: <199902180145.KAA22118@deews1.dent.okayama-u.ac.jp> MIME-Version: 1.0 Message-Id: <99021812545700.27461@bacchus.pc1.uni-duesseldorf.de> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id GAA28919 On Don, 18 Feb 1999 masamura wrote: > I have received the following replay for hydrogen bond. I thank >them for their kindness. One point I missed in the summary: You should look at the papers by Hobza and Schlag and also Hobza and Brutschi regarding the concept of Anti H-bonding, describing the H-bonding like interactions between pi-clouds and H-R molecules that do show opposite results as standard H-bonds, i.e. shortened R-H bond, blue shifted vibrational freuencies, ... . Greetings, Jochen ----------------------------------------------------------------------- Jochen Küpper Heinrich-Heine-Universität Düsseldorf jochen@uni-duesseldorf.de Institut für Physikalische Chemie I Universitätsstr. 1, Geb 26.43 Raum 02.29 phone ++49-211-8113681 40225 Düsseldorf fax ++49-211-8115195 Germany http://www-public.rz.uni-duesseldorf.de/~jochen ----------------------------------------------------------------------- From chemistry-request@www.ccl.net Thu Feb 18 12:14:15 1999 Received: from argo.urv.es (argo.urv.es [130.206.36.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA08677 Thu, 18 Feb 1999 12:13:57 -0500 (EST) Received: (from esms99@localhost) by argo.urv.es (950413.SGI.8.6.12/950213.SGI.AUTOCF) id SAA17057 for chemistry@www.ccl.net; Thu, 18 Feb 1999 18:06:43 +0100 Date: Thu, 18 Feb 1999 18:06:43 +0100 From: esms99@argo.urv.es (ESMS 99) Message-Id: <199902181706.SAA17057@argo.urv.es> To: chemistry@www.ccl.net Subject: International conference on Excited States in Molecules and Solids Status: RO Content-Length: 4737 EXCITED STATES IN MOLECULES AND SOLIDS Iterplay between Experiment and Theory ESME99 21-24 October 1999. Tarragona (Spain) Please excuse us if you receive this message from several sources. FIRST ANNOUNCEMENT The possibilities to perform theoretical studies of excited states in molecular systems have undergone a revolutionary development during the last ten years. New methods have been developed and have been used in a large variety of applications. As a result today it is possible to perform accurate quantum chemical studies of the properties of excited states for a large variety of molecular systems ranging from organic molecules to transition metal complexes and biochemical systems. This development has created substantial interaction between theoretical chemists and experimental groups in electronic spectroscopy and photochemistry. The aim of this conference is to bring together researchers from both experimental and theoretical fields and both from academia and industry. This will permit the exchange of information about the new developments in the field of excited states and their possibilities in different areas of electronic spectroscopy and photochemistry. The conference will cover the following topics: * New theoretical methods for the study of excited states * Spectroscopy amd magnetic properties in coordination chemistry * Spectroscopy amd magnetic properties of solids * Mechanisms of photochemical reactions * Spectroscopy and photochemistry in bio-organic molecules Contributions by invited speakers will cover all these aspects. In addition posters sessions will be organized and all participants are encouraged to contribute. The total number of participants will be limited to about 100. The conference will take place in the Hotel Imperial Tarraco, beautifully located at the seaside in the city of Tarragona, Spain, and surrounded by well preserved historical buildings from the time when Tarraco was one of the most important cities in the Roman Empire. Welcome to Tarragona in October 1999. Scientific Committee: -------------------- * R. Caballol, Tarragona, Spain * B. Roos, Lund, Sweden * P. Fulde, Dresden, Germany * J. P. Malrieu, Toulouse, France * M. Merchan, Valencia, Spain * K. Pierloot, Leuven, Belgium * M. Roob, London, England Organizing Committee: -------------------- * R. Caballol, Tarragona * M. Reguero, Tarragona * B. Roos, Lund * N. Ben Amor, Tarragona * C. Bo, Tarragona * J. Cabrero, Tarragona * A. Clotet, Tarragona * J. Igual, Tarragona * C. Ortiz, Tarragona * J. M. Poblet, Tarragona * J. M. Ricart, Tarragona * E. Rodríguez, Tarragona * E. Sans, Tarragona Invited Speakers: ---------------- * E. J. Baerends, Amsterdam, HOLLAND * Z. Barandiarán, Madrid, SPAIN * R. J. Bartlett, Gainsville, USA * M. E. Casida, Montréal, CANADA * B. Coussens, Geleen, HOLLAND) * W. Domcke, Düsseldorf, GERMANY * R. Dovesi, Torino, ITALY * W. Fuss, Garching, GERMANY * H. U. Güdel, Bern, SWITZERLAND * J. Michl, Boulder, USA * M. A. Miranda, Valencia, SPAIN * H. Nakatsuji, Kyoto, JAPAN * D. Poilblanc, Toulouse, FRANCE * H. Stoll, Stuttgart, GERMANY * V. Sundström, Lund, SWEDEN * M. Verdaguer, Paris, FRANCE * G. Wendin, Göteborg, SWEDEN * H. Yersin, Regensburg, GERMANY * M. C. Zerner, Gainsville, USA Conference fees: --------------- The conference fee, 500 EUROS, includes registration, accomodation in single room, board and social programme. Some double rooms will be available for guest accompanying a participant with a supplement of 200 EUROS. Preliminary registration: ------------------------ Direct preliminary registration is possible at the conference web site: http://quimica.urv.es/~esme99 of sending the following registration form to the address: esms99@quimica.urv.es Preliminary registration is due before 9th April 1999. We would be gratefull if you could give diffusion to this message. Registration form: ----------------- I would like to recieve the next circulars concerning the International Conference on Excited States in Molecules and Solids. Interplay between Experiment and Theory, ESMS99, to be held in Tarragona (Spain), on October 21-24, 1999 Title Family name First name Nationality Research field Affiliation Address Telephone FAX E-mail I will possibly/probably/most probably attend the conference. I plan to present a poster (yes/no) ----------------------------------------------------------------------- From chemistry-request@www.ccl.net Fri Feb 19 00:10:52 1999 Received: from mail-01.telis.org (mail-01.telis.org [204.71.76.230]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id AAA13308 Fri, 19 Feb 1999 00:10:51 -0500 (EST) Received: from [206.96.232.197] (s24-pm54.snaustel.campuscwix.net [206.96.232.197]) by mail-01.telis.org (8.9.0/8.8.8) with ESMTP id VAA19591 for ; Thu, 18 Feb 1999 21:09:07 -0800 (PST) X-Sender: gammadas@mail.telis.org Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 18 Feb 1999 23:11:20 -0600 To: CHEMISTRY@www.ccl.net From: Goutam Das Subject: intro text on MD Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id AAA13309 Folks, A very big thank you to all those of you who responded with very helpful suggestions. I have also received several requests for summaries and this appears below: 1. Hi Goutam, You may wish to look into the following references: [1] D.Frenkel and B.Smit, "Understanding Molecular Simulation - From algorithms to applications", Academic Press, 1996. (You can also try to check http://www.hpcn.tudelft.nl/frenkel_smit.html) [2] M.P.Allen and D.J.Tildesley, "Computer simulation of liquids", Clarendon Press, Oxford, 1987 (Sometimes people call this book "the bible"). [3] O.Teleman, B.Jonsson and S.Engstrom, J.Chem.Educ.70,p.641 (1993). [4] http://gserv1.dl.ac.uk/CCP/CCP5/main.html [5] http://antas.agraria.uniss.it/ / Fernando. E-mail: fernando@melba.fkem2.lth.se +46 (46) 2220381 (office) Fernando_Luis.Barroso_da_Silva@fkem2.lth.se http://www.fkem2.lth.se/personnel/fernando/dasilva.html http://idefix.ffclrp.usp.br/barroso/fernando.html 2. Dear Goutam, I teach a course on Kinetics and Molecular Dynamics in the University of Girona. We use a program that it is based on the paper by Fernadez, Sordo & Sordo J. Chem. Educ. 62 (1985) 491 to analyze the H + H2 dynamics and the response from the students is usually quite good. Hope this helps, Miquel World Wide Web: http://iqc.udg.es/~miquel/mike.html e-mail: miquel@iqc.udg.es 3. Sender: Anselm.Horn@organik.uni-erlangen.de Hello, there is a very nice introduction into MD from Furio Ercolessi. Have a look at his page http://www.sissa.it/~furio/ Regards Anselm Horn 4. From: Jan De Kerpel I can advise you the book of Andrew Leach called Molecular Modelling: principles and applications, Publisher Longman Harlow, 1996 which includes a good chapter on all kinds of MD, including theory and applications. There are also books for special work, e.g. medicinal chemistry, protein modeling etc... 5. The classic book is "Computer Simulation of Liquids", by M.P. Allen and D. J. Tildesley. This has excellent coverage of the basic methods in MD. Other choices include "Molecular Dynamics Simulation" by J. M. Haile and "The Art of Molecular Dynamics Simulation" by D. C. Rapaport. Both have their good points, but neither is as useful as Allen & Tildesley. I have heard that "Understanding Molecular Simulation" by D. Frenkal and B. Smit is good as well, but I have never seen it. I hope these are helpful. -Steve Stuart Department of Chemistry Clemson University 6. The four texts are just about all you need to get started. The first two are the most elementary. Allen and Tildesley has programs on a Microfiche which are also downloadable on line. You may also be interested in a play with my MD simulation code (for solids and liquids, not flexible biomolecules). It's called Moldy and there's a pre-compiled PC version.the web page "http://www.earth.ox.ac.uk/~keith/moldy.html" which also has links to other well-known simulation programs and resources. @Book{haile:92, author = {J. M. Haile}, title = {Molecular Dynamics Simulation}, publisher = {Wiley}, year = 1992, address = {New York} } @Book{rapaport:95, author = {D. C. Rapaport}, title = {The art of molecular dynamics simulation}, publisher = {Cambridge University Press}, year = 1995, address = {CAMBRIDGE} } @book{allen:87, ADDRESS = {Oxford}, AUTHOR = {M. P. Allen and D. J. Tildesley}, PUBLISHER = {Clarendon Press}, TITLE = {Computer simulation of liquids}, YEAR = 1987 } @Book{frenkel:96, author = {Daan Frenkel and Berend Smit}, title = {Understanding Molecular simulation}, publisher = {Academic Press}, year = 1996, address = {San Diego} } Keith Refson -- ------------------------------------------------------------------------------ Email: Keith.Refson@ | Tel: +44 1865 272026 | Dr Keith Refson, | earth.ox.ac.uk | Fax: +44 1865 272072 | Dept of Earth Sciences | | Parks Road, Oxford OX1 3PR, UK| ------------------------------------------------------------------------------ 7. You may be interessed by these : 1. Bruce R. Gelin, Molecular Modeling of Polymers Structures and Properties, Hanser/Gardner Publications, 1994 2. M.P. Allen et D.J. Tildesley, Computer Simulation of Liquids, Oxford Science Publications, 1987. 3. Elisabeth A. Colbourn, Computer Simulation of Polymers, Longman Group UK Limited, 1994. There is also some good texts by David Young that you can find on the Web. They are attached to this message... Attachment converted: Macintosh HD:COMPUT~1.HTM (TEXT/MSIE) (00013952) Attachment converted: Macintosh HD:INTROD~1.HTM (TEXT/MSIE) (00013953) Attachment converted: Macintosh HD:MODELS~1.HTM (TEXT/MSIE) (00013954) Mathieu Roberge Dept. Chimie, Universite Laval Cite universitaire, Ste-Foy (Quebec) Canada, G1K 7P4 (418) 656-2131 poste 4210 2450 Place Prével, #2 Ste-Foy, Québec G1V 2X3 (418) 650-7199 Mathieu.Roberge@chm.ulaval.ca I hope all these help. Goutam Das GOUTAM DAS, Ph.D BETZDEARBORN (A division of Hercules) PO BOX 4300, 9669 GROGANS MILL ROAD THE WOODLANDS, TX 77387-4300 # 281.367.6201 xt 425///email:gammadas@telis.org From chemistry-request@www.ccl.net Fri Feb 19 11:14:24 1999 Received: from mail.bucknell.edu (marge.bucknell.edu [134.82.7.249]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA17423 Fri, 19 Feb 1999 11:14:22 -0500 (EST) Received: from williams.bucknell.edu (williams.bucknell.edu [134.82.59.42]) by mail.bucknell.edu (8.9.2/8.9.2) with SMTP id LAA05183 for ; Fri, 19 Feb 1999 11:14:11 -0500 (EST) Date: Fri, 19 Feb 1999 11:14:11 -0500 (EST) Message-Id: <199902191614.LAA05183@mail.bucknell.edu> X-Sender: williams@mail.bucknell.edu X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@www.ccl.net From: Brian Williams Subject: Two-photon spectroscopy Dear all- Is there anyone on the CCL list who has any experience trying to use a computational approach to estimating what the two-photon spectra for an organic might be? I have some understanding of how to get at UV spectra using CIS methods, but I am curious to know whether this approach or the information derived from such a calcuation might be used to get a quick/dirty estimate of two-photon spectra. I'm starting pretty much from scratch here, so any/all advice would be helpful. Thanks. Brian Williams, Chemistry