From chemistry-request@www.ccl.net Wed Feb 17 10:10:05 1999 Received: from natick-emh2.army.mil (NATICK-EMH2.ARMY.MIL [153.103.2.15]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id KAA03332 Wed, 17 Feb 1999 10:10:05 -0500 (EST) Received: by natick-emh2.army.mil with VINES-ISMTP; Wed, 17 Feb 1999 10:10:06 EST Date: Wed, 17 Feb 1999 10:10:01 EST Message-ID: X-Priority: 3 (Normal) To: From: "Michael Sennett" Reply-To: Errors-to: Subject: CALL FOR PAPERS/ACS/New Orleans/NEW INFO!! X-Incognito-SN: 461 X-Incognito-Version: 4.25.293 MIME-Version: 1.0 Content-type: text/plain; charset=us-ascii PLEASE NOTE IMPORTANT NEW SUBMISSION METHODS AND DATES!!!! American Chemical Society Division of Polymeric Materials: Science and Engineering Call for Papers Adhesion: Chemistry, Process and Mechanics New Orleans, Louisiana August 1999 The American Chemical Society Division of Polymeric Materials: Science and Engineering is sponsoring a symposium on chemistry, mechanics, and process engineering aspects of adhesion, adhesive bonding, paint adhesion, and related subjects. The symposium will be held in conjunction with the National meeting of the American Chemical Society in New Orleans, Louisiana, August 22-26, 1999. Original research papers are solicited in the following areas: Fundamentals of Surface and Interface Chemistry >> Modeling and Simulation of Interfaces and Adhesion << Surface Chemistry, Cure Chemistry and Adhesion Process Effects on Chemistry and Adhesion Surface Chemistry and Mechanics of Durability Mechanics and Fracture Mechanics of Adhesion PLEASE NOTE THIS IMPORTANT NEW INFORMATION!!! To: Authors and other interested parties From: Ray Dickie Re: ACS Symposium on Adhesion (New Orleans, August 22-26, 1999) Your interest in the ACS Symposium on Adhesion: Chemistry, Mechanics, & Process is deeply appreciated. The deadlines for submission of abstract and preprint manuscripts are fast approaching - and it is with regret that I must tell you that the meeting organizers have just informed me that the deadlines and instructions for preprint preparation have been changed. Please read the following with care. It describes a whole new way of preparing and submitting abstracts and preprints for American Chemical Society meetings. If you have any questions, please call or send an e-mail enquiry. The deadline for receipt of the ACS abstract and PMSE preprint is now March 22, 1999 ACS Abstract (required) Authors should complete the ACS abstract form available on the ACS website at: http://www.acs.org/meetings/abstract/abinfo.html This website will be available March 8, 1999 through March 22, 1999. Authors should electronically submit abstract form directly to the ACS following instructions on the web by March 22, 1999. Authors will be sent a confirmation directly from the ACS. Electronic abstracts should only be submitted ONCE. Authors unable to use the abstract form on the web should type and mail original and 2 "hard copies" of the ACS abstract on the ACS abstract form and mail to the symposium organizer by March 22, 1999.PMSE Preprint (required)Preprints should be typed directly onto special forms found on the web at: http://membership.acs.org/P/PMSE/authinst.html. Authors should then print 4 copies of the finished preprint from the web and mail to Symposium Organizer. Organizers must receive hard copies of the preprint whether abstract is submitted electronically or in hard copy form. The deadline for preprint submission is MARCH 22, 1999. This is a week earlier than previously announced. The symposium organizers regret the change. It has been imposed by the overall meeting organizers. No extensions can be granted. Symposium chairs Dr. Ray Dickie Ford Research Laboratory P. O. Box 2053, MD3083SRL Dearborn, MI 48121-2053 USA (313)337-4059 (313)621-0646 (fax) rdickie1@ford.com Prof. A. J. Kinloch Department of Mechanical Engineering Imperial College Exhibition Road London SW7 2BX, UK 0171 594 7082 0171 823 8845 (fax) a.kinloch@ic.ac.uk From chemistry-request@www.ccl.net Tue Feb 16 07:32:41 1999 Received: from sg1503.chemie.uni-marburg.de (root@sg1503.Chemie.Uni-Marburg.DE [137.248.151.215]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA00875 Tue, 16 Feb 1999 07:32:30 -0500 (EST) Received: from pc15105 (pc15105.Chemie.Uni-Marburg.DE [137.248.151.180]) by sg1503.chemie.uni-marburg.de (8.9.3/8.9.2/schn) with SMTP id NAA29565; Tue, 16 Feb 1999 13:32:16 +0100 (MET) From: "Stefan Fau" To: "Maija Lahtela" Cc: "CCL" Subject: RE: G:Help need with NBO Date: Tue, 16 Feb 1999 13:34:26 +0100 Message-ID: <000601be59a8$b0d6d680$b497f889@pc15105.chemie.uni-marburg.de> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook 8.5, Build 4.71.2173.0 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 In-Reply-To: Importance: Normal Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id HAA00878 Dear Maija, the warning about 'Low Occupancy Core Orbitals' is nothing more than a warning with cautious thresholds: just have a look at the occupancies to confirm that they are close to 2 electrons. I also found the 'Population Inversion' warning in some of my outputs and just ignore it if the inversion is between the occupancies of lowly occupied orbitals (that is lower than maybe .02 electrons). The warning is more common with extended basis sets because then there are more unoccupied basis functions and consequently more NAOs with near zero occupancies. The warning about 'Population Inversion' needs a little background: The Natural Population Analysis (NPA) is conducted in the basis of Natural Atomic Orbitals (NAOs). They are created by orthogonalizing the (atom centered) basis set used in GAUSSIAN under the constraint of changing highly populated basis functions as little as possible. On the other hand, lowly occupied basis functions may change much more. During this process the orbitals of the 'Natural Minimal Basis' (consisting of the orbital types that are occupied in the ground state of the atoms, e.g. 1s,2s and _all_ 2p orbitals in the case of boron) and the orbitals of the 'Natural Rhydberg Basis' (the rest) are treated differently. (This has led to some discussion on NPA and transition metals, because their np orbitals are treated as Rhydberg Orbitals by the NPA although they are sometimes populated, e.g. in complexes of late transition metals.) I think that the test for 'Population Inversion' checks if the NAO occupancies are decreasing with increasing NAO energy. Stefan ______________________________________________________________________ Dr. Stefan Fau Fachbereich Chemie, AK Frenking Philipps-Universität Marburg 35032 Marburg, Germany fau@chemie.uni-marburg.de Edited original message: > Dear CCLers, > > I am trying to do NBO (Natural Bond Orbital) analysis within > Gaussian98 ( options for calculation b3lyp/6-311+g* scf=tight pop=nboread > IOP(3/59=9)). In the middle of calculations following warning appear: > > WARNING: 1 low occupancy (<1.9990e) core orbital found on P 3 > > WARNING: Population inversion found on atom P 3 > > I am not sure I understand what happend. Can somebody > give me some hints or comments on that? > Thank you for your help in advance > > Sincerely Yours, > Maija Lahtela-Kakkonen From chemistry-request@www.ccl.net Wed Feb 17 20:45:12 1999 Received: from deews1.dent.okayama-u.ac.jp (deews1.dent.okayama-u.ac.jp [150.46.202.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id UAA26676 Wed, 17 Feb 1999 20:45:11 -0500 (EST) Received: from [150.46.162.71] ([150.46.162.71]) by deews1.dent.okayama-u.ac.jp (8.8.8/3.6W) with SMTP id KAA22118 for ; Thu, 18 Feb 1999 10:45:23 +0900 (JST) Message-Id: <199902180145.KAA22118@deews1.dent.okayama-u.ac.jp> Date: Thu, 18 Feb 1999 10:53:29 +0900 To: CHEMISTRY@www.ccl.net From: ep7@dent.okayama-u.ac.jp (masamura) Subject: CCL:RE:HYDROGEN BOND MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: I have received the following replay for hydrogen bond. I thank them for their kindness. Thank you. ************************************************************************* There is a vast literature on hydrogen bonding. Some recent books on this topic may be of help to you. 1. G.A. Jeffrey, "An Introduction to hydrogen bonding" Oxford University Press, Oxford, 1997. 2. S. Schiener "Theoretical methods on hydrogen bonding" (1997?) I don't remember exact reference for this book. 3. Recent papers on hydrogen bonds by Rozas et al. J. Phys. Chem. 102, 9925-9932 (1998) and Chem.Soc. Rev. 27, 163 (1998). I hope these are useful for your information. Cheers, Sudhir Kulkarni R&D Center, MBT, Pune, India ************************************************************************* A very new (and in my opinion very good) book recently appeared by M.Nishio: "The CH/pi Interaction" Motohiro Nishio, M.Hirota,Y.Umezawa, Wiley&Sons, ISBN:0471252905 ca 90-100 US $ MAy 1998 (!) But this book is only about the CH-pi interaction! Bye Elmar *************************************************************************** From: Andrew T Pudzianowski I have a recent review which might be helpful to you: A. Pudzianowski, "Current Computational Approaches To The Strong Hydrogen Bond," in "Recent Research Developments in Physical Chemistry," vol. 1, Transworld Research Network, Trivandrum, India, 81-97 (1997). This might be hard to find, so if you are interested please let me know and I will send you a reprint. Best wishes, Andrew Pudzianowski *************************************************************************** You will find an excellent tutorial about calculating hydrogen bonds in: S. Scheiner, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, Vol. 2, pp. 165-218. Calculating the Properties of Hydrogen Bonds by Ab Initio Methods. Donald B. Boyd, Ph.D. Editor, Reviews in Computational Chemistry Editor, Journal of Molecular Graphics and Modelling Research Professor of Chemistry Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. Telephone 317-274-6891, FAX 317-274-4701 E-mail boyd@chem.iupui.edu Web http://chem.iupui.edu/rcc/rcc.html *************************************************************************** You may wish to look into the following article that appeared in the Perspectives section of "Science" recently. A New Type of Hydrogen Bond, by Robert H. Crabtree, Science, Vol.282, 2000-2001, 1998. It is not a review article, but a report on a newly discovered "third type of H-bond". Vijaya Korlipara, Ph.D. Associate Professor of Medicinal Chemistry College of Pharmacy St. John's University Jamaica, NY 11439 **************************************************************************:* *********************************************************** Masao Masamura Depatment of Preventive Dentistry Okayama University Dental School Shikata-cho, 2-5-1 Japan ep7@dent.okayama-u.ac.jp FAX: 81-86-235-6714 TEL: 81-86-235-6712 *********************************************************** From chemistry-request@www.ccl.net Wed Feb 17 21:15:00 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 VAA26759 Wed, 17 Feb 1999 21:14:59 -0500 (EST) Received: from [207.49.121.36] (s17-pm09.snaustel.campuscwix.net [207.49.121.36]) by mail-01.telis.org (8.9.0/8.8.8) with ESMTP id SAA08020 for ; Wed, 17 Feb 1999 18:14:10 -0800 (PST) X-Sender: gammadas@mail.telis.org Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 17 Feb 1999 20:16:54 -0600 To: CHEMISTRY@www.ccl.net From: Goutam Das Subject: intro text on MD Dear CCLer's: I would deeply appreciate if anyone of you could refer me to introductory texts (suitable for self study) on performing molecular dynamics simulations, suitable at the undergrad/adv undergrad/beginning grad levels and also refer me to relevant websites containing educational material. (Articles from J. Chem Educ would be helpful as well!) I would also like to know if there are free PC/Mac software downloadable from the web to do these. Any and every help will be appreciated. Thank you in advance. 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