From mlorenz@ecn.purdue.edu Thu Apr 15 19:01:22 1993 Date: Fri, 16 Apr 93 00:01:22 -0500 From: mlorenz@ecn.purdue.edu (Michael Lorenz) Message-Id: <9304160501.AA11961@cn.ecn.purdue.edu> To: CHEMISTRY@ccl.net Subject: Semi-empirical review article Dear Netters, Would anyone have any suggestions for a good review article (or book) that discusses the differences (qualitative and quantitative) between the various semi-empirical methods (CNDO,INDO,NDDO,MNDO, AM1)? Thanks, Mike Lorenz Graduate Student Purdue University From suwinski@gleto2.gliwice.edu.pl Fri Apr 16 07:40:30 1993 Date: Fri, 16 Apr 1993 12:05:50 CET From: suwinski@gleto2.gliwice.edu.pl To: CHEMISTRY@ccl.net Message-Id: <0096B1D7.EFEEFBA0.3620@gleto2.gliwice.edu.pl> Subject: NMR calculation. Dear Netters. I am looking for a good program to a NMR-spectra simulation. Thanks in advance Wojtek Szczepankiewicz. suwinski@gleto2.gliwice.edu.pl From UCMROZEK@PLKRCY11.bitnet Fri Apr 16 07:58:53 1993 Message-Id: <199304161055.AA00381@oscsunb.ccl.net> Date: Fri, 16 Apr 93 09:30:45 MET From: "J. Mrozek" Subject: DFT Symposium To: chemistry list Dear Netters, Enclosed please find the first bulletin of the Density Functional Symposium: THIRTY YEARS OF DENSITY FUNCTIONAL THEORY: CONCEPTS AND APPLICATIONS (Cracow, June 13-16, 1994) Satellite Symposium of 8th International Congress of Quantum Chemistry Organized by: Faculty of Chemistry, Jagiellonian University, R. Ingardena 3, 30-060 Cracow, Poland under auspices of the International Academy of Quantum Molecular Sciences Honorary Chairmen: W. Kohn (USA) N.H. March (England) R.G. Parr (USA) Chairman: Roman F. Nalewajski (Poland) K.Guminski Department of Theoretical Chemistry Jagiellonian University R. Ingardena 3 30-060 Cracow Poland tel: (0-48)-12-336-377 ext. 212 fax: (0-48)-12-340-515 bitnet: UCNALEWA@PLKRCY11.EARN Advisory Board: J. Andzelm, USA S.R. Gadre, India J.L. Gazquez, Mexico O. Gunnarson, Germany E.K.U. Gross, Germany E.V. Ludena, Venezuela J.P. Perdew, USA J.A. Pople, USA D.R. Salahub, Canada V.H. Smith, Canada S.B. Trickey, USA Secretaries: E. Broclawik, J. Mrozek, T. Zyczkowska The symposium will be held in June 13-16, 1994 in Cracow, an ancient capital of Poland. The conference will be organized thirty years after the publication of the now famous paper by Hohenberg and Kohn, marking the beginning of the modern DFT, now dramatically expanding, as witnessed by a rapidly growing percentage of the DFT publications. This anniversary should be an occasion to both appreciate the past breakthroughs, current extensions and advances, as well as to prognose future prospects of this already attractive alternative and supplement to more conventional many-body theories. The major goal of the meeting is to bring together theoretical physicists and chemists developing both the basic formalism and applications of DFT, as well as the DFT related concepts and physical models for large molecular systems. Besides evaluating the current status of the theory and the scope of its applications it is hoped that the meeting will also bring forward the wealth of the DFT rooted concepts directly connected to more intuitive ideas of chemistry, providing the latter a sound theoretical basis. With increasing degree of accuracy of the new explicit functionals, and the growing range of applications, it is also desirable for the symposium to survey the existing DFT methods, available software, and the representative benchmark results. To achieve this goal a participation of theoreticians affiliated with the industrial laboratories is required besides scientists from the academic institutions. It is hoped that together they will make this "inventory"as informative and inquisitive as possible. The Organizing Committee extends a cordial invitation to all scientists interested in the DFT and numerous areas of its applications, to participate in the Symposium, which will be organized directly before the 8th International Congress of Quantum Chemistry in Prague. Program The program will include: invited lectures (30 minutes), contributed talks (15 minutes), and posters in the following areas of the Density Functional Theory: real- and momentum-space densities basic formalism explicit energy functionals molecular properties and time-dependent phenomena excited states relativistic systems concepts and models for chemical bond and reactivity methods, codes and applications attempts at novel directions In addition a round table discussion on current status and prospects of the DFT will be held during the symposium. An exposition and presentation of computer software covering the existing DFT codes is planned at the conference. Speakers ( confirmed ) : J.A. Alonso, Spain M. Levy, USA J. Andzelm, USA E.V. Ludena, Venezuela R.F.W. Bader, Canada B.I. Lundquist, Sweden E.J. Baerends, The Netherlands N.H. March, England A.D. Becke, Canada W. Mortier, The Netherlands R. Car, Switzerland A. Nagy, Hungary J. Ciosowski, USA R.F. Nalewajski, Poland B.M. Deb, India H. Nakatsuji, Japan B. Delley, Switzerland M. Parinello, Switzerland D. Dixon, USA R.G. Parr, USA R.M. Dreizler, Germany R.G. Pearson, USA B.I. Dunlap, USA J.P. Perdew, USA G. Fitzgerald, USA P. Politzer, USA L. Fritsche, Germany J.A. Pople, USA S.R. Gadre, India A.K. Rajagopal, USA J.L. Gazquez, Mexico V. Sahni, USA S.K. Ghosh, India D.R. Salahub, Canada M.S. Gopinathan, India A. Savin, Germany O. Goscinski, Sweden L.J. Sham, USA E.K.U. Gross, Germany V.H. Smith, Canada N. Handy, England A. Svane, Denmark R.H. Harris, USA A. Thakkar, Canada L. Hedin, Sweden S.B. Trickey, USA R.O. Jones, Germany M.A. Whitehead, Canada W. Kohn, USA W. Yang, USA E.S. Kryachko, Ukraine T. Ziegler, Canada Language: The Conference language will be English. REGISTRATION FEE: CA. $200-$250 (THE EXACT NUMBER WILL BE SPECIFIED IN THE SECOND BULLETIN) Second announcement will be published in the Fall of 1993. ------------------------------------------------------------------- Preliminary Registration Form PRELIMINARY REGISTRATION FORM (please use block letters) Name ............................................................ Affiliation ...................................................... .................................................................... .................................................................... Address.......................................................... .................................................................... .................................................................... Phone ..................... Telex ............................ Fax ....................... Bitnet ........................... I plan to participate in the Symposium: "Thirty Years of Density Functional Theory: Concepts and Applications" Cracow (Poland), June 13-16, 1994. Please send a second circular .......................... I intend to present a poster entitled: ........................................................................ ........................................................................ ........................................................................ ........................................................................ I shall probably be accompanied by ....... person(s) Signature ................................................... PLEASE RETURN BY NOVEMBER 30, 1993 From rs0thp@RohmHaas.Com Sat Apr 17 42:11:46 1993 From: rs0thp@RohmHaas.Com (Dr. Tom Pierce) Message-Id: <9304161148.AA22873@monte.br.RohmHaas.Com> Subject: Summary Report: Benefits of Using Internet To: chemistry@ccl.net Date: Fri, 16 Apr 1993 07:48:46 +22305823 (EDT) To the 'Net: In late 1992, the Rohm and Haas Company began an internal project to study current and potential uses of the Internet. As part of that effort, we posted several messages to UseNet newsgroups and selected mailing lists to solicit information about how other chemical companies and institutions were using the Internet. AS PROMISED, here is the summary. Feel free to respond to this work via the E-Mail addresses in the Acknowledgements section below. Thomas J. Cozzolino Thomas H. Pierce I. Purpose: ----------- To gather information about current and potential Internet usage in the chemical industry, the following note was posted to several newsgroups via UseNet and selected mailing lists: Our company is in the process of gathering information on Internet usage by other companies, especially other chemical companies. o Is anyone willing to share their experiences, successes, and usage patterns regarding the Internet? o What are the value-added benefits of using the Internet for your Research and Business? o What are the biggest challenges facing you, the providers of Internet services? o How difficult has it been to change your particular corporate or Information Technology / Information Services cultures to embrace this "brave new world" view? This posting was sent to the following newsgroups and mailing lists: alt.internet.services bit.listserv.chminf-l bit.listserv.libref-l bit.listserv.pacs-l comp.infosystems.gopher comp.infosystems.wais sci.chem sci.chem.eng chemistry@ccl.net II. Summary (Uses): ------------------- People use the Internet for communication, collaboration, and continuous education. Details: -------- By far, the largest use of the Internet among those who responded is in the area of Electronic Mail. Both commercial and academic institutions depend on Internet-based mail to communicate with colleagues, customers, and suppliers. Historically, E-Mail has been one of the driving forces of Internet use. "benefit #1 is electronic mail. that is far and away the most universal useful service. beyond that there's the many things that start to happen once you have quick and cheap e-mail -- easier to pull together working groups on particular topics or to collect and disseminate information, access to Usenet news for larger scale networking etc." - Edward Vielmetti, MSEN, Inc. Surprisingly, of perhaps greater importance is the use of Bulletin boards (UseNet) and Mailing Lists. Often, Internet customers start with a news feed, monitoring groups of interest and beginning to understand what the 'Net is all about. These groups educate the readers about general issues through Frequently Asked Questions Lists (FAQs), and by discussing the experiences and solutions to the various issues that are raised in a newsgroup. Usenet newsgroups will discuss folklore, "fixes", and software needed to solve specific problems. Generally, the software will be available from anonymous ftp sites. This leads Internet users to transfer the software to their computer to "solve" their specific problem. As they progress to posting questions and answers to the newsgroups, they begin to meet the people behind the keyboards, which leads to closer collaboration and personal E-Mail. "We are able to read the Usenet news which has resulted in several useful techniques and ideas coming to our attention that we might not have been aware of otherwise. Granted, there is a lot of noise on the Usenet groups, but with a good newsreader and some filtering, it is a good way to pick up information and help." - Scott Dixon, SmithKline Beecham "I personally feel I do the work of 2-3 people due to access to the Internet. Almost all my research is begun by querying other researchers that read USENET for references, suggestions, or software that are applicable to my research. To date I have never been disappointed. Some responses are not useful but I have found that there is usually one or two responses that is exactly what I need to make progress on my research." - Name withheld by request - Chemical Company Nearly a third of the responses stated that they carry out some kind of collaborative research or work with colleagues over the Internet. Symposia, seminars, and other collective work is carried out, as is the easy movement of documents, results, etc. In fact, some projects could not have happened without the Internet: "The value add for our business unit in IBM has been the ability to communicate directly with technical professionals in other enterprises and to have access to the user forums on the Internet. In research, it has meant the ability to share data without the expense or delay of Federal Express or USMAIL. It has also meant communication with researchers in other parts of the world in projects that would not have been possible otherwise. In my case, a joint project in 1991 between our group in Dallas and a molecular design group in New Zealand." - Dennis Gerson, IBM A large number of those polled use the Internet as their basis of connection to commercial services and databases, such as Dialog, Chem Abstracts, etc. Users find that an Internet-based connection is faster, more robust, and easier to use than modems. We believe that more companies will depend on up-to-the-minute information that will be delivered via Internet and Internet-like services. "I suppose one immediate benefit is the direct connections that I can make with Dialog and Chemical Abstracts via the internet. No more slow modem connections. There is also a vast amount of reference data out there including online catalogs of major universities, etc." - Martin B. Wolk, 3M Graphic Research Lab Finally, most of those people who have used the Internet quickly realize it can be a vital part of getting their jobs done: "It is far easier for me to support YOU if Internet access is available to both of us; then I can send you an emergency patch over the network by email, or by ftp; you can send me bug reports, including copies of the files that are giving you problems, and I can try them out here and get back to you by email -- or FTP if they're too long for email -- all without having to manufacture, package and mail a tape." - Peter Shenkin, Columbia University "Learning how to navigate the Internet is the driver training of the 90's." - Allan Smith, Drexel University Some people even choose their place of employment based on whether or not Internet access is available: "As far as using it and profiting from the interaction I can honestly say that if someone offered me a job and it DIDN'T include INTERNET connection I would have to REALLY think hard before accepting it regardless of how good it looked otherwise. This is not just rhetoric because I believe that the "global reach" that this offers gives its users such an advantage that the rest of the people without access to such facilities are just exactly that... "the rest"!!" - Adi Treasurywala, Sterling Winthrop Pharmaceutical Research Division III. Summary (Concerns): ------------------------ here are three basic concerns that surfaced among those who responded: security, internal management / policy issues, and education / support of new Internet users. The Internet is seen as a potential security risk for large corporations. Often, the external Internet connection began as a research project, and then became popular enough to warrant a migration to "production" status. This comes as a "culture shock" to traditional computer support organizations (MIS) who are more comfortable with secure environments that are under their control. The "collision" between Internet (open, seen as "unregulated") and internal MIS (under tighter control) is a significant obstacle to the acceptance of the Internet in large organizations. In fact, this "culture" clash has in some cases led to delays in Internet deployment of several years. Once the Internet is accepted within large institutions, however, the task is far from over. There is still much support and training work left to be done. Internet Discovery Tools (Archie, Gopher, WAIS, World Wide Web, etc.) seem to be a good first step in solving the "information overload" problem. With 6-10 Terabytes of information to choose from, we believe that these kinds of tools are essential as the Internet continues to grow at its current explosive rate. "With easy access to current information provided by Gopher and WAIS we expect that use of the internet will increase even further." - Mike Word, Glaxo IV. Acknowledgements: --------------------- The authors and other members of Rohm and Haas' Internet Team would like to thank all those who responded to our postings and phone calls. Please feel free to comment on this work by sending E-Mail to tcozz@rohmhaas.com thpierce@rohmhaas.com V. Appendix 1 - Brief Statistical breakdown of data: ---------------------------------------------------- Number of responses: 65 Percentage of Industry Responses: 58% (38) List of current uses of the Internet by respondees (listed by percentage, frequency): *54% (35) Communications using E-Mail to/from industry and academia *37% (24) Accessing Bulletin boards and mailing lists 34% (22) Performing collaborative research 29% (19) Obtaining files/software via FTP 22% (14) Performing on-line library/catalog/database searches (Dialog, Chem Abstracts, etc.) 15% (10) Using Internet Discovery Tools (Archie, Gopher, WAIS, etc.) to obtain software, documentation, etc. 11% (7) Obtaining support, software fixes and license keys from suppliers/vendors 11% (7) Using remote compute power 8% (5) Human Resource Issues (choosing a company due to Internet access, obtaining alumni info., etc.) *(This data reflects the number of respondees that specifically mentioned the particular item. In reality, all the respondees used E-Mail, bulletin boards and/or mailing lists to read and reply to the posting.) List of major concerns of respondees regarding Internet usage (listed by percentage, frequency): 31% (20) Security (political issues, secrecy, break-ins, etc.) 8% (5) Difficult for novices to get started/find resources 6% (4) Time "sink" 3% (2) Reliability 2% (1) Uncompressing/manipulating files received via FTP 2% (1) Difficult to manage LAN/WAN software on PCs VI. Appendix 2 - List of Respondents: ------------------------------------- Industrial Organizations 3M Graphic Research Lab Akzo, The Netherlands BP America Burroughs Wellcome Co. Cambridge Entrepreneurial Network Chemical Concepts Corporation Chemistry Editorial - Heidelberg Chevron Research and Technology Co. Cray Computer DuPont Eastman Kodak R&D Exxon Research and Engineering Ford Electronics Genentech, Inc. General Electric (Aircraft Engine Division) Genetics Institute Glaxo IBM ICI Pharmaceuticals MMC MSEN Monsanto PPG Pfizer Central Research, U.K. Sandoz Research Institute SmithKline Beecham Stam Tijdschriften, The Netherlands Sterling-Winthrop Thinking Machines Corporation Union Carbide Wavefunction Westinghouse Electric Corporation Academic / Governmental Institutions Bijvoet Center for Biomolecular Research, University of Utrecht Bradley University City University of New York Columbia University Connecticut State University Drexel University Duke University Kent State University Libraries and Media Services Notre Dame University Ohio State University Massachusetts Institute of Technology Mississippi State University National Science Foundation University of British Columbia University of California, San Diego University of Texas at Austin University of Texas at Dallas Washington University Center for Molecular Design Wayne University The Wistar Institute of Anatomy and Biology - University of Pennsylvania -- Sincerely, Thomas Pierce, Internet Address: THPierce@RohmHaas.Com Observation - Network Computing is Computer Slavery. Official Disclaimer:"The opinions expressed are those of the writer and not the Rohm and Haas Company." From berkley@wubs.wustl.edu Fri Apr 16 03:32:43 1993 Date: Fri, 16 Apr 93 08:32:43 -0500 From: berkley@wubs.wustl.edu (Berkley Shands) Message-Id: <9304161332.AA03941@wubs.wustl.edu> To: chemistry@ccl.net Subject: CPU benchmarking Receptor (TM - Tripos Associates) Release version V2.3 timings for the ACE series. Uniform distance space scanning at 0.1A maximum increment with Adaptive Scanning in variable mode applied. This software will be demonstrated at the ACA conference workshop May 21, 22 in Albuquerque, New Mexico. Hands on - Bring your .mol2 files on 8MM in TAR format :-) ******************************************************************************* Benchmarks of the complete ACE series of 71 molecules Dynamic scan factors ******************************************************************************* Top CPU Top Elps Top Sys Chg CPU Chg Elps CPU Type and notes ======= ======== ======= ======= ======== ================== 261.01 276 7.93 200.18 209 SUN 4/c SPARCstation 2 28mb 170.78 217 38.41 145.75 168 IRIS 4d/380s (IP7) 128 R3000A@35Mhz 173.28 213 28.28 149.55 168 IRIS Indigo (IP12) 48mb R3000A@35Mhz 132.21 231 5.08 114.63 154 ESV Mips R2300 (R3000A@40Mhz) 111.78 125 1.90 87.07 92 IBM RS-6000-560 96mb (AIX 3.2.1) 111.00 120 2.61 85.05 90 DEC Alpha AXP (3000/400) 64mb OSF1 94.48 110 6.71 82.73 91 IRIS Indigo (IP20) 32mb R4000@50Mhz Native ******************************************************************************* Notes: "Top CPU" is the recorded total CPU for all forked processes, including overhead and I/O. "Top Elps" is the recorded elapsed time from command line parsing to the exit of the last child processes. "Top Sys" is the recorded UNIX system overhead from the times() function "Chg CPU" is the algorithmic chargable time from initial rotations to termination (child process CPU) "Chg Elps" is the elapsed time spent rotating and computing. ***************************************************************************** Identical numeric results were obtained on IBM RS/6000 (320H, 550, 560), SUN-4 (690/MP, SPARC2, SPARC10), SGI IRIS (4d/380, Indigo R3K/R4K, 4d/20gt), DEC VAX (3520 under POSIX 1.1), E&S ESV (M120,M240), DEC Alpha AXP under OSF1. From d3f012@gator.pnl.gov Fri Apr 16 01:19:57 1993 Date: Fri, 16 Apr 93 08:19:57 PDT From: d3f012@gator.pnl.gov Subject: Semiempirical review To: chemistry@ccl.net, mlorenz@ecn.purdue.edu Message-Id: <9304161519.AA08135@gator.pnl.gov> The best review I've seen recently is "Semiempirical Molecular Orbital Methods" Zerner, M. C. Reviews in Computational Chemistry Vol. 2. 1991 p. 313-360 Eds. Lipkowitz, K. B. and Boyd, D. B. VCH Publishers ISBN 1-56081-515-9 From h.rzepa@ic.ac.uk Fri Apr 16 16:19:24 1993 Message-Id: <9304161519.AA22664@cscmgb.cc.ic.ac.uk> Date: Fri, 16 Apr 1993 16:19:24 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: Re: NMR calculation. > Dear Netters. > I am looking for a good program to a NMR-spectra simulation. >Thanks in advance > Wojtek Szczepankiewicz. > suwinski@gleto2.gliwice.edu.pl > The best appears to be geNMR >from IvorySoft, Fax Holland, 020 6326913 Dr Peter Budzelaar. It runs on both PC and Macintosh. However, an educational license is 2500 Dutch Guilders, which is about 1300 US dollars. Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 1.3.1, Tel:+44 71 225 8339, Fax:+44 71 589 3869. From mckelvey@Kodak.COM Fri Apr 16 09:15:53 1993 Date: Fri, 16 Apr 93 13:15:53 -0400 Message-Id: <9304161715.AA26049@Kodak.COM> From: mckelvey@Kodak.COM To: osc@Kodak.COM Subject: Semi-Empirical method reviews For careful, detailed comparisons of the various zero-differential-overlap approaches try articles by Karl Jug in Theor Chim Acta. He writes very thorough articles, and leaves nothing out. John McKelvey Eastman Kodak