From jerzy@tiger.jsums.edu Tue Sep 10 00:54:26 1996 Received: from tiger.jsums.edu for jerzy@tiger.jsums.edu by www.ccl.net (8.7.5/950822.1) id AAA28085; Tue, 10 Sep 1996 00:37:32 -0400 (EDT) Received: by tiger.jsums.edu (940816.SGI.8.6.9/930416.SGI.AUTO) for CHEMISTRY@www.ccl.net id XAA21370; Mon, 9 Sep 1996 23:46:25 -0500 Date: Mon, 9 Sep 1996 23:46:25 -0500 From: jerzy@tiger.jsums.edu (Jerzy Leszczynski) Message-Id: <199609100446.XAA21370@tiger.jsums.edu> To: CHEMISTRY@www.ccl.net Subject: CCTCCMEETING Dear Colleague: We are pleased to announce the 5th conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY. This symposium, organized by Jackson State University, will cover all areas of Computational Chemistry, as well as Quantum Chemistry. The local host of the conference is US Army Corps of Engineers Waterways Experiments Station in Vicksburg. The meeting will be held at the Holiday Inn of Vicksburg (40 miles west of Jackson), Mississippi, on November 1 & 2, 1996. The format consists of a series of plenary lectures and poster presentations on Friday and Saturday, covering applications as well as theory. In addition, a banquet is scheduled on Friday night and a reception and dinner on Saturday evening. We are planning to publish extended abstracts (up to 4 pages) of all invited talks and poster presentations. Original scientific contributions will be published in a special issue of the Journal of Molecular Structure (THEOCHEM). Manuscripts for inclusion in the special issue should be submitted in triplicate upon arrival at the registration desk. The submitted papers will follow the journal's standard refereeing procedure. Following this letter are the conference schedule and a registration form. The deadline for registration and abstract submission is September 30, 1996. Sincerely, Jerzy Leszczynski Chairman of the Organizing Committee Jackson State University Dept of Chemistry 1400 JR Lynch St. Jackson, MS 39217 Phone: (601) 973-3482 Fax: (601) 973-3674 E-Mail: jerzy2@iris5.jsums.edu PROGRAM The program will include invited papers and contributed posters in all areas of Quantum and Computational Chemistry. FRIDAY, NOVEMBER 1, 1996 Registration 8:00AM - 12:00N 2:00PM - 4:00PM Continental Breakfast 8:00AM - 9:00AM Opening Ceremony 9:00AM - 9:30AM MORNING SESSION 9:30AM - 12:50PM Session Chair: Mike Zerner, University of Florida Harold Scheraga, Cornell University "Global Optimization in Computations of Protein Folding" Pavel Hobza, Czech Academy of Sciences "Structure and Properties of DNA Base Pairs: A Theoretical Study" Coffee Break 11:00AM - 11:20AM Nils Y. Ohrn, University of Florida "The Wavefunction Phase Space: An Approach to the Dynamics of Molecular Systems" Josef Paldus, University of Waterloo "Unitary Group-based Coupled-cluster Approach to Open Shells: Basic Ideas and Recent Developments" Lunch Break 12:50PM - 2:00PM AFTERNOON SESSION 2:00PM - 3:30PM Session Chair: Donald Truhlar, University of Minnesota Dennis Salahub, Universite de Montreal "Improving and Applying Density Functional Theory for More and More Complex Systems and Processes" Gustavo E. Scuseria, Rice University "Achieving Linear Scaling in Density Functional Calculations of Large Molecular Systems" Coffee Break 3:30PM - 4:00PM Tour of the WES Facilities 4:00PM - 5:30PM FIRST POSTER SESSION 6:00PM - 7:15PM Cocktails 7:30PM - 8:30PM BANQUET 8:30PM - 10:30PM Speaker: Dr. Richard Chait, Director of Army Research & Laboratory Management SATURDAY, NOVEMBER 2, 1996 Continental Breakfast 8:00AM - 9:00AM Registration 8:30AM - 11:00AM MORNING SESSION 9:00AM - 12:30PM Session Chair: Svein Larsson, Chalmers University of Technology and University of Goteborg Jean-Louis Rivail, Universite Henri Poincare Title TBA Joseph S. Francisco, Purdue University "Unraveling the Chemistry of the Atmosphere: New Roles for Computational Chemistry" Coffee Break 10:30AM - 11:00AM John Stanton, University of Texas at Austin "Overview of the Equation-of-motion Coupled-cluster Methods" Suehiro Iwata, Institute of Molecular Science, Okazaki Spectroscopies, Reactions and Dynamics of Molecular Clusters Lunch Break 12:30PM - 2:00PM AFTERNOON SESSION 2:00PM - 4:15PM Neil Ostlund, Hypercube Inc. "A Chemist's Developer's Kit: Building Computational Chemistry Software Without Reinventing the Wheel" Michael L. McKee, Auburn University "Computational Studies of Boranes and Carboranes" Peter Schwerdtfeger, University of Auckland Superheavy Elements - A Challenge for Different Relativistic Methods Coffee Break 4:15PM - 4:45PM SECOND POSTER SESSION 4:45PM - 6:00PM Dinner/Reception 6:30PM - 10:00PM Updated information on conference activities and the subjects of the invited speakers' talks will be available on the World Wide Web at http://tiger.jsums.edu/~mikes/compconf.html Registration form: 5th Conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY NOVEMBER 1 & 2, 1996, Jackson, Mississippi 1. NAME:___________________________________________________________ MAILING ADDRESS:________________________________________________ TELEPHONE:____________ FAX:___________ E-MAIL:__________________ 2. If you wish to present a poster, please indicate the title below. All abstracts are due September 30, 1996 (up to 4 pages in length, presenting author underlined, photo-ready quality, in duplicate) to ensure publication in the Conference Materials. TITLE:__________________________________________________________ AUTHORS:________________________________________________________ 3. Conference materials, Banquet and reception fee, all meals from breakfast on Friday through dinner on Saturday, coffee and refreshments are included per paid participant. Make checks payable to : Conference on "Current Trends in Computational Chemistry" in accord with the fee structure listed below. Registration fee before September 30, 1996: $150.00 $_______ Registration fee thereafter $200.00 $_______ Registration fee at student discount $ 75.00 $_______ 5. HOUSING: The organizers will not make housing reservations. In order to reserve a room at a special conference rate of $50.00-$60.00 per room, call Holiday Inn of Vicksburg, 3330 Clay Street, Vicksburg, MS 39180. Phone:(601)636-4551, Fax:(601)636-4552. The reservation should be arranged with the Holiday Inn before October 15, 1996. I do___ do not___ plan to stay at the conference hotel. I do___ do not___ plan submit a paper to the special issue of THEOCHEM. _____________________ signature Please type all entries and return to Jerzy Leszczynski, Department of Chemistry, Jackson State University. P.O.Box 17910, Jackson, MS 39217. From jerzy@tiger.jsums.edu Tue Sep 10 00:54:19 1996 Received: from tiger.jsums.edu for jerzy@tiger.jsums.edu by www.ccl.net (8.7.5/950822.1) id AAA28106; Tue, 10 Sep 1996 00:41:00 -0400 (EDT) Received: by tiger.jsums.edu (940816.SGI.8.6.9/930416.SGI.AUTO) for CHEMISTRY@www.ccl.net id XAA21565; Mon, 9 Sep 1996 23:49:55 -0500 Date: Mon, 9 Sep 1996 23:49:55 -0500 From: jerzy@tiger.jsums.edu (Jerzy Leszczynski) Message-Id: <199609100449.XAA21565@tiger.jsums.edu> To: CHEMISTRY@www.ccl.net Subject: ELECTRONICJOURNAL Dear Colleague: I am writing to invite you to participate in a revolution in scientific publishing. As costs for paper, ink, and postage increase for printed journals, the declining cost and increasing availability of internet access make electronic journals based on the world-wide web (WWW) a viable proposition. The Electronic Journal of Theoretical Chemistry (EJTC) is at the forefront of this exciting new area. EJTC follows full peer-review standards for all submissions, combining high scientific standards with the speed and flexibility of electronic publishing. Approved papers are published continually throughout the year, immediately upon recommendation of the reviewers, and full author- and keyword-search facilities allow the reader to quickly locate important information. Another exciting feature is the fact that the electronic format of EJTC allows the inclusion of color illustrations with no surcharge (unlike the majority of print journals) and also allows the inclusion of animations and rotatable 3D structures. Subscribers can choose to be alerted (or not) via e-mail upon the publication of new articles at the EJTC web site. At the end of each calendar year, subscribers receive a CD- ROM containing all of that year's published papers. EJTC is also abstracted and indexed by all leading research alert services and citation indices, and its logical page- formatting allows it to be abstracted and cited in precisely the same way as a print journal. EJTC is now accepting high-quality original submissions. Your manuscript will receive immediate, full consideration, and I would like to invite you to submit a paper for inclusion in EJTC. If you wish to examine a "sample issue" of EJTC, please visit the journal at http://ejtc.wiley.co.uk. Guidelines for submission of articles may be found at http://ejtc.wiley.co.uk/contrib.html. Sincerely, Dr. Jerzy Leszczynski North American Editor The Electronic Journal of Theoretical Chemistry: Structure & Interactions From ch_s534@crystal.kingston.ac.uk Tue Sep 10 04:54:18 1996 Received: from mercury.kingston.ac.uk for ch_s534@crystal.kingston.ac.uk by www.ccl.net (8.7.5/950822.1) id EAA29165; Tue, 10 Sep 1996 04:05:18 -0400 (EDT) Received: from crystal.kingston.ac.uk (actually crystal.king.ac.uk) by mercury with SMTP (PP); Tue, 10 Sep 1996 09:05:06 +0100 Received: from CRYSTAL/SpoolDir by crystal.kingston.ac.uk (Mercury 1.21); 10 Sep 96 09:05:02 GMT Received: from SpoolDir by CRYSTAL (Mercury 1.21); 10 Sep 96 09:04:50 GMT From: Sabbir Ahmed Organization: Kingston University (Science) To: chemistry@www.ccl.net, drug.dna@sci.port.ac.uk Date: Tue, 10 Sep 1996 09:04:49 GMT0BST Subject: Re.: Call for Papers Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: Dear all, This is a call for papers/communications for the new internet based peer-reviwed electronic journal 'Electronic Medicinal Chemistry Journal' (EMCJ). Manuscripts in any area allied to Medicinal Chemistry will be considered. Further information (including Instruction for authors etc) please refer to the publisher's web site, the URL for which is : http://www.electronicjournals.co.uk The journal would also welcome For further information regarding this journal can be obtained from the above web sites or by e-mailing the editor in chief CH_S534@KINGSTON.AC.UK) Sabbir Ahmed, Dr. Sabbir Ahmed School of Applied Chemistry Kingston University Penrhyn Road Kingston upon Thames Kingston Surrey, KT1 2EE United Kingdom Tele. : +44 (0)181 547 2000 ext. 2433 Fax. : +44 (0)181 547 7562 E-mail : CH_S534@KINGSTON.AC.UK From stefan@indi.aci.uni-heidelberg.de Tue Sep 10 11:10:47 1996 Received: from relay.urz.uni-heidelberg.de for stefan@indi.aci.uni-heidelberg.de by www.ccl.net (8.7.5/950822.1) id KAA01667; Tue, 10 Sep 1996 10:26:03 -0400 (EDT) Received: from sun0.urz.uni-heidelberg.de (sun0.urz.uni-heidelberg.de [129.206.100.126]) by relay.urz.uni-heidelberg.de (8.7.5/8.7.4) with SMTP id QAA13927 for ; Tue, 10 Sep 1996 16:25:53 +0200 (MET DST) Received: from indi.aci.uni-heidelberg.de by sun0.urz.uni-heidelberg.de (SMI-8.6/SMI-SVR4) id QAA25799; Tue, 10 Sep 1996 16:25:51 +0200 Received: by indi.aci.uni-heidelberg.de (940816.SGI.8.6.9/930416.SGI) for CHEMISTRY@www.ccl.net id QAA08791; Tue, 10 Sep 1996 16:29:27 +0200 From: "Stefan Beyreuther" Message-Id: <9609101629.ZM8789@indi.aci.uni-heidelberg.de> Date: Tue, 10 Sep 1996 16:29:26 -0600 X-Mailer: Z-Mail (3.2.1 6apr95 MediaMail) To: CHEMISTRY@www.ccl.net Subject: Wilson Out-Of-Plane Coordinate Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers Could someone explain me what exactly the Wilson out-of-plane coordinate is? It is used in forcefields like CFF91 or ESFF (Discover, MSI). The functional form is ___ \ ' 2 > K X /__, i i The manual only says: "The functional form of the out-of-plane energy ..., where the coordinate is an average of the three possible angles associated with the out-of-plane center. The single parameter that is associated with the central atom is a fit quantity." I have the corresponding reference Wilson, E. B.; Decius, J. C.; Cross, P. C. Molecular Vibrations, Dover, New York (1980). but we don't have the book here. Thanks a lot Stefan Stefan Beyreuther Anorganisch-Chemisches Institut fon +49-6221-548634 Universitaet Heidelberg fax +49-6221-545707 69120 Heidelberg e-mail stefan@indi.aci.uni-heidelberg.de Germany From owner-chemistry@ccl.net Tue Sep 10 11:21:14 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id LAA02006; Tue, 10 Sep 1996 11:02:46 -0400 (EDT) Received: from fstgds01.tu-graz.ac.at for hassler@ftug01.dnet.tu-graz.ac.at by bedrock.ccl.net (8.7.5/950822.1) id LAA05436; Tue, 10 Sep 1996 11:02:38 -0400 (EDT) From: Received: from FTUG01.DECnet MAIL11D_V3 by fstgds01.tu-graz.ac.at (5.57/Ultrix3.0-C) id AA14747; Tue, 10 Sep 96 17:02:25 +0200 Date: Tue, 10 Sep 96 17:02:24 +0200 Message-Id: <9609101502.AA14747@fstgds01.tu-graz.ac.at> To: FULTRX"chemistry@ccl.net"@ccl.net Subject: fluxious molecules Dear members of CCL! I have two questions concerning vibrational spectroscopy (IR,Ra) of fluxious molecules. Problem 1: two conformers are separated by a transition barrier that is so small that the conformers are not distinguishable on the time scale of IR and Ra spectroscopy. One would then expect to observe average temperature dependent signals. But what happens if the two conformers belong to different molecular point groups with different selection rules?(eg. 1,2-disubstituted dislanes: XH2SiSiH2X gauche conformer: C2 (all vibrations IR and Ra active) anti conformer: C2h (Ag,Bg Ra active, Au,bu Ir active). How would variable temperature IR and Ra spectra behave in this case? Problem 2: ab initio theory finds two conformers on the potential energy surface of XH2SiSiH2X. the energy of the two gauche conformer(C2) lies a bit above the energy of the anti isomer(C2h). The zero point energy of the torsional motion that interconverts the two conformers is calculated to lie above the very small barrier of interconversion of the conformers. So there is clearly one set of torsional energy levels for this system. But what happens to the small amplitude vibrations? On the assumption that small amplitude vibrations are calculated to differ clearly for the two conformers- would one still see separated individual small amplitude modes for both conformers in the vibrational spectra or only those of the anti conformer (C2h) as the gauche conformer represents something like a `pseudominiumum`? I hope you can help me (literature hints, books, quantum chemical treatment of these problems)! Best wishes to everyone! Dipl.Ing. Robert Zink Institut fuer Anorganische Chemie, Technische Universitaet Graz, Stremayrgasse 16 present e-mail: hassler@fscm1.tu-graz.ac.at From shenkin@still3.chem.columbia.edu Tue Sep 10 13:10:50 1996 Received: from mailhub.cc.columbia.edu for shenkin@still3.chem.columbia.edu by www.ccl.net (8.7.5/950822.1) id NAA02962; Tue, 10 Sep 1996 13:09:41 -0400 (EDT) Received: from still3.chem.columbia.edu (still3.chem.columbia.edu [128.59.112.36]) by mailhub.cc.columbia.edu (8.7.5/8.7.3) with SMTP id NAA23904; Tue, 10 Sep 1996 13:08:35 -0400 (EDT) Received: by still3.chem.columbia.edu (950413.SGI.8.6.12/930416.SGI.AUTO) id MAA07309; Tue, 10 Sep 1996 12:42:08 -0400 From: "Peter Shenkin" Message-Id: <9609101242.ZM7307@still3.chem.columbia.edu> Date: Tue, 10 Sep 1996 12:42:07 -0400 In-Reply-To: "Stefan Beyreuther" "CCL:Wilson Out-Of-Plane Coordinate" (Sep 10, 4:29pm) References: <9609101629.ZM8789@indi.aci.uni-heidelberg.de> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: "Stefan Beyreuther" , CHEMISTRY@www.ccl.net Subject: Re: CCL:Wilson Out-Of-Plane Coordinate Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Sep 10, 4:29pm, Stefan Beyreuther wrote: > Subject: CCL:Wilson Out-Of-Plane Coordinate > Could someone explain me what exactly the Wilson out-of-plane > coordinate is? If A, B and C are connected to a common "central" atom, D, then the angle that the AD vector makes with the BDC plane is a Wilson angle. The angle that the BD vector makes with the ADC plane is another one. MMFF (Tom Halgren's Merck Molecular Force Field) also uses these. -P. -- ****** ********** In Memoriam, Bill Monroe, 1911 - 1996 ****************** * Peter S. Shenkin, Chemistry, Columbia U., 3000 Broadway, Mail Code 3153,* ** NY, NY 10027; shenkin@columbia.edu; (212)854-5143; FAX: 678-9039 *** MacroModel WWW page: http://www.cc.columbia.edu/cu/chemistry/mmod/mmod.html From anh@chm.ulaval.ca Tue Sep 10 19:10:53 1996 Received: from cerberus.ulaval.ca for anh@chm.ulaval.ca by www.ccl.net (8.7.5/950822.1) id SAA05280; Tue, 10 Sep 1996 18:41:59 -0400 (EDT) Received: from fluor.chm.ulaval.ca (fluor.chm.ulaval.ca [132.203.70.9]) by cerberus.ulaval.ca (8.7.5/8.7.3) with ESMTP id SAA05284 for ; Tue, 10 Sep 1996 18:46:24 -0400 (EDT) Received: (from anh@localhost) by fluor.chm.ulaval.ca (8.6.12/8.6.12) id SAA11494 for CHEMISTRY@www.ccl.net; Tue, 10 Sep 1996 18:41:41 -0400 From: "Nguyen N. Anh" Message-Id: <9609101841.ZM11492@fluor.chm.ulaval.ca> Date: Tue, 10 Sep 1996 18:41:38 -0400 X-Mailer: Z-Mail (3.2.1 6apr95 MediaMail) To: CHEMISTRY@www.ccl.net Subject: two-particle density matrix Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers, Does anyone know of programs or subroutines that calculate the two-particle density matrix, rho(r1,r2), from Gaussian wavefunction WFN file ? Any help will be appreciated Thanks a lot -- Nguyen Nam Anh Quebec, Canada E-mail: anh@chm.ulaval.ca WWW: http://promethium.chm.ulaval.ca/~anh/