From h.rzepa@ic.ac.uk Mon Oct 11 07:43:24 1993 Message-Id: <9310110745.AA19536@cscmgb.cc.ic.ac.uk> Date: Mon, 11 Oct 1993 07:43:24 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: Re: van der Waals radii >A further issue in the context of van der Waals radii is that atoms in >molecules are not spherical, so one has to consider whether some sort of >spherical average is in fact appropriate, or whether the anisotropy needs to >be taken into account. The paper by Nyburg & Faerman in Acta Cryst B41 (1985) >274 gives an analysis of crystal packings that shows the anisotropies very >clearly. Sally Price and I have reviewed this issue, among others, in J. Phys. >Chem. 92 (1988) 3325. > >Anthony Stone There is no doubt that atoms are not spherical in molecules. Perhaps someone might wish to comment on where the concept of a non-spherical surface ends, and where stereoelectronic effects start. It is of course very common for very many intermolecular interactions to occur at distances perhaps even 0.7 to 0.8A shorter than their combined "spherical" and nominal van der Waals radii. Perhaps the best examples relate to O...S and S...S interactions in crystals. (Does anyone have better examples for other elements?) Are these just extreme anisotropies, or are theyt evidence of additional attractive forces between atoms, ie also described as stereoelectronic interactions. They both of course describe the same phenomenon. Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 1.4, Tel:+44 71 225 8339, Fax:+44 71 589 3869. From MROZEK@Trurl.ch.uj.edu.pl Mon Oct 11 10:54:24 1993 From: Organization: Faculty of Chemistry, UJ To: chemistry@ccl.net Date: Mon, 11 Oct 1993 15:36:58 MET+2 Subject: change in the e-mail address of the DFT Symposium in Cracow Message-Id: <19F7B2FD0@Trurl.ch.uj.edu.pl> Dear Netters, The e-mail addres of the International Symposium: "30 Years of the Density Functional Theory: Concepts and Applications" to be held in Cracow, Poland, in June 13-16, 1994 has changed to: Nalewajs@Trurl.ch.uj.edu.pl The address UCNALEWA@PLKRCY11.BITNET ceased to exist a couple of days ago because of liquidation of the Bitnet node in Cracow. We (the Organizing Committee) are very sorry for the inconvenience this could have caused. Janusz Mrozek Secretary of The Symposium ==================================================== Janusz Mrozek, Department of Theoretical Chemistry & Department of Computational Methods in Chemistry Faculty of Chemistry, Jagiellonian University 3 R. Ingardena St. 30-060 Cracow, Poland ==================================================== From CLETNER@DESIRE.WRIGHT.EDU Mon Oct 11 07:45:23 1993 Date: Mon, 11 Oct 1993 12:45:23 -0500 (EST) From: CLETNER@DESIRE.WRIGHT.EDU Subject: Re: Where is who ever To: chemistry@ccl.net Message-Id: <01H3ZJ3UL5TE0067LJ@DESIRE.WRIGHT.EDU> My vote is that how can I contact so and so is a problem and needs to stop on this list. I recommend that others state their view in a quick note also. If many more oppose this use than like it, maybe this use will stop. Chuck Charles Letner Department of Biochem. and Mol. Bio. Wright State University Dayton, OH 45435 e-mail: cletner@desire.wright.edu From jtgolab@amoco.com Mon Oct 11 07:33:15 1993 Date: Mon, 11 Oct 1993 12:33:15 -0500 From: jtgolab@amoco.com Message-Id: <9310111733.AA14755@vacc47.nap.amoco.com> To: chemistry@ccl.net Subject: Re: REGULATIONS I nominate Michael Sean Jones as the new Chemistry@ccl.net coordinator. Any seconds? :Joe jtgolab@amoco.com From chemistry-request@ccl.net Mon Oct 11 14:51:48 1993 Date: Thu, 30 Sep 93 16:48:52 CDT From: eades@gravity.cray.com (CM/Robert Eades) Subject: GAUSSIAN WORKSHOP IN EUROPE Message-Id: <9309302148.AA15910@gravity.cray.com> To: chemistry@ccl.net **************************************************************************** SARA and Cray Research Announce: INTRODUCTION TO GAUSSIAN: THEORY AND PRACTICE Date: 7-10 December 1993 Location: Stichting Academisch Rekencentrum Amsterdam (SARA) Kruislaan 415 1098 SJ Amsterdam The Netherlands The SARA and Cray Research are pleased to offer "Introduction to Gaussian: Theory and Practice." This workshop will be presented in conjunction with Gaussian, Inc., 7-10 December 1993 at SARA in the Netherlands. This is the first Gaussian Workshop to be help in Europe, following the same style and format of the previous workshops held in the United States and Japan. Workshop attendance is open to scientists from academic, government, and industrial institutions from across Europe. Gaussian 92 is a user-friendly set of programs for performing ab initio and semi-empirical molecular orbital calculations. This workshop provides an introduction to the underlying theory along with practical pointers. All of the ab initio methods available in Gaussian 92 will be covered, along with discussion on choosing methods appropriate to the chemistry being studied. Additional topics will include estimating computer resource requirements and dealing with computational difficulties. Instructors: Dr. Michael J. Frisch Lorentzian, Inc. Prof. H. Bernard Schlegel Wayne State University Prof. Michael A. Robb King's College, London Dr. Douglas J. Fox Gaussian, Inc. Tentative Agenda Topics: Building Gaussian Input Decks Using the UniChem User Interface for Gaussian calculations Model Chemistries (basis sets, level of theory) SCF Methods (RHF/UHF/ROHF, GVB, MCSCF) Stability and Convergence of SCF Wavefunctions Geometry Optimization: Techniques for Finding Energy Minima Studying Transition States: Optimization and Reaction Paths Electron Correlation Methods Excited States via CI Singles Interpretation of Results and Molecular Properties Solvent Effects on Molecular Electronic Structure Gaussian Utilities Guidelines for Choosing Algorithms and Estimating Resources Performance of Model Chemistries There will be hands-on sessions each day between the morning and afternoon lectures, as well as each evening from 5:00 - 8:00 PM. Workshop participants will be provided with a class computer account, of limited allocation, on the SARA CRAY Y-MP for use during the hands-on workshop sessions. Each workshop participant will also be provided a copy of the lecture notes, a copy of the Gaussian 92 User's Guide, and a copy of "Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian." ---------------------------------------------------------------------------- APPLICATION PROCEDURE All applicants must submit the attached application form and a cover letter which briefly (one or two paragraphs) describes your current research and how participating in this workshop will enhance your research. The cover letter should also include one or two sentences indicating your level of experience with computers. The registration fee for participants is 700 Dutch Guilders, payable by check to "Cray Research BV". Payments must be made in Dutch Guilders and be received by 12 November 1993 along with the completed application materials. Cancellations of applications will be refunded 650 Guilders of the registration fee, if a written letter of cancellation is received at the address below by 19 November 1993. No refunds will be made after the 19 November 1993 date, but a substitution of another participant will be permitted if written notification is received by 3 December 1993. Hotel and travel accommodations selections will be mailed to conference participants. Hotel, travel, and meals are at the separate expense of participants, except for lunches which will be provided. PLEASE RETURN YOUR APPLICATION MATERIALS AND PAYMENT TO: Ms. Annemieke Dekker Cray Research BV Diepenhorstlaan 1C 2288 EW Rijswijk POBox 3105 2280 GC Rijswijk The Netherlands For more information, please contact Ms. Dekker at the above address or Phone: +31-70-390-7575 Fax: +31-70-319-1163 Email: dekkera@uk.cray.com DEADLINES: Receipt of Registration Materials: 12 November 1993 Receipt of Registration Fee: 12 November 1993 Receipt of Cancellations to receive refund: 19 November 1993 Receipt of Notification of Substitution: 3 December 1993 APPLICATION FORM: Name: Affiliation: Address: Telephone: Facimile: E-Mail Address: Nationality: Passport Number: Are you a current SARA systems user? Machine and User Account Name: Please indicate your Research Standing (check one): Faculty _______ Postdoctorate _______ Graduate Student ______ Undergraduate Student _______ University Research Staff _______ University Non-Research Staff ______ Government _______ Industrial ______ Other ______ Remember to include the cover letter with the additional information. -------------------------------------------------------------------------- This notice is sent without warranty of any kind, expressed or implied by Gaussian, Inc., Stichting Academisch Rekencentrum Amsterdam, or Cray Research, Inc. Gaussian is a trademark of Gaussian, Inc. UniChem is a registered trademark of Cray Research, Inc. **************************************************************************** ----- End of the message ----- --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net --- everyone CHEMISTRY-REQUEST@ccl.net --- coordinator OSCPOST@ccl.net send help from chemistry Anon. ftp www.ccl.net CHEMISTRY-SEARCH@ccl.net --- search the archives, read help.search file first --- From CHEM8@VAX.YORK.AC.UK Mon Oct 11 16:53:18 1993 Message-Id: <199310112036.AA18241@oscsunb.ccl.net> Date: Mon, 11 Oct 93 21:40 BST From: "John Waite, Tel 1-7238958, N.H.R.F., Vas. Konstantinou 48, Athens 116-35" To: CHEMISTRY Subject: Prof Pekka Pyykko Hi Netters, Would someone please let me know the where-abouts of Professor Pekka Pyykko, author of a 2-D, numeric HF program and previously at the Department of Chemistry, University of Helsinki, Finland. An e-mail address, postal address, FAX and/or phone numbers would be appreciated. Thanking all in advance, John Waite NHRF, Athens chem8@vaxa.york.ac.uk From crc@iris133.biosym.com Mon Oct 11 06:51:38 1993 Date: Mon, 11 Oct 93 13:51:38 -0700 From: crc@biosym.com (Clifford Randall Cannon) Message-Id: <9310112051.AA15817@iris133.biosym.com> To: chemistry@ccl.net Subject: I can think, therefore I think you can think too--I think. Once again we are having a discussion about "wasting bandwidth" and "signal to noise on the list" that wastes more time and makes more noise than any actual MONTH's worth of "Can I have the Email address of ..." postings. The gentleman who suggested that facilitating contact between researchers is a legitimate use of this list is right. (In this I respectfully disagree with Jan, for whom I have the greatest appreciation for making this list available to us all.) These "how to find" broadcasts are very easy to spot--they are rarely more than two or three lines long--and can be read and deleted in ten seconds flat. I don't believe the few such post- ings that appear on this list are a significant time-waster for anybody. It's a shared forum, other people have different needs from yours: on any list with more than one subscriber there will always be postings you have no use for. Don't try to shut them up, just ignore 'em and move on. From doherty@msc.edu Mon Oct 11 10:39:22 1993 Message-Id: <9310112139.AA01531@uh.msc.edu> Date: Mon, 11 Oct 1993 16:39:22 -0600 To: jtgolab@amoco.com From: doherty@msc.edu (David C. Doherty) Subject: Re: REGULATIONS >I nominate Michael Sean Jones as the new Chemistry@ccl.net coordinator. >Any seconds? > I am witholding my vote until the bandwidth used to violate "REGULATIONS" exceeds the bandwidth used to discuss them. --- David C. Doherty Minnesota Supercomputer Center, Inc. doherty@msc.edu From nauss@ucmodl.che.uc.EDU Mon Oct 11 13:25:46 1993 Date: Mon, 11 Oct 1993 17:25:46 -0400 From: nauss@ucmodl.che.uc.EDU (Jeffrey L. Nauss) Subject: Re: Where is who ever To: chemistry@ccl.net Message-Id: <9310112125.AA14772@ucmodl.che.uc.edu> If we are taking a vote... I perceive the questions of "how can I contact so and so" and other as an annoynace and nothing more. My "d" key works fine to blow through those messages. I do see a need for the messages. There are times when you have very limited information on the current location of an individual so that the normal methods of locating someone does not work. These normal methods would include searching Internet (which I find to be only about 25% successful) and using directory assistance for the telephone (which is awkward for overseas calls). I say let the messages continue. But if someone abuses the system with too many trival requests, let the Comp Chem administrators deal with them individually. Jeff Nauss **************************************************************************** * * * UU UU Dr. Jeffrey L. Nauss * * UU UU Director, Molecular Modeling Services * * UU UU Department of Chemistry * * UU UU CCCCCCC University of Cincinnati * * UU UU CCCCCCCC Cincinnati, OH 45221-0172 * * UUUU CC * * CC Telephone: 513-556-0148 Fax: 513-556-9239 * * CC * * CCCCCCCC e-mail: nauss@ucmodl.che.uc.edu * * CCCCCCC * * * **************************************************************************** From tudor@wucmd.wustl.edu Mon Oct 11 10:33:20 1993 Date: Mon, 11 Oct 1993 15:33:20 -0500 (CDT) From: Tudor Oprea Subject: vote on where is who To: CLETNER@DESIRE.WRIGHT.EDU Message-Id: I vote no. This list should be kept to _scientific_ issues only, and should not include personal stories (like 'where is who', 'who is where', 'i want a job', 'i want etc'). Jan Labanowski, our coordinator by the grace of God, is right. Tudor Oprea Research Associate @ Washington University Center for Molecular Design PS: I think this should include some of our email signatures, as in some cases, the signature is far more larger in bulk (and more meaningful in content) than the message itself. From ross@cgl.ucsf.EDU Mon Oct 11 07:48:04 1993 Date: Mon, 11 Oct 93 14:48:04 -0700 Message-Id: <9310112148.AA24957@socrates.ucsf.EDU> From: ross@cgl.ucsf.edu (Bill Ross ) To: chemistry@ccl.net Subject: who is where From: CLETNER@DESIRE.WRIGHT.EDU ... I recommend that others state their view in a quick note also. If many more oppose this use than like it, maybe this use will stop. I recommend not. People are always joining the net and this list in particular, so this would only be a temporary fix at best, at the cost of even more junk mail. I suggest that those who want to educate keep a polite form letter handy which includes the news.answers posting "FAQ: How to find people's E-mail addresses," and send this privately to all offenders. The only other local solution I can see is to not let people post unless they are on the list, and not to add them until they have taken a quiz that tests their knowledge of the list introduction. Maybe if sites required netiquette class before unleashing people on the net.. Bill Ross From GAUVINJ@ACFcluster.NYU.EDU Mon Oct 11 15:04:58 1993 Date: Mon, 11 Oct 1993 20:04:58 -0500 (EST) From: GAUVINJ@ACFcluster.NYU.EDU Subject: Re: RE: REGULATIONS To: chemistry@ccl.net Message-Id: <01H3ZYI0ZU4O07I7C4@ACFcluster.NYU.EDU> I second jtgolab@amoco.com's nomination. Congrats Michael Sean Jones. --Jean Gauvin Jr. gauvinj@acfcluster.nyu.edu From heather@rassilon.chem.yale.edu Mon Oct 11 18:32:42 1993 Date: Mon, 11 Oct 93 22:32:42 EDT From: Heather Carlson Message-Id: <9310120232.AA02845@rassilon.chem.yale.edu> To: chemistry@ccl.net Subject: regulations I find it very ironic that during the big debate, someone has posted a "where is" request to the list. I don't understand why people write to the list with information about the last place someone was at... did you ever think of actually calling the place and asking where this person is now. I guess I can understand not calling Finland (to be kind to John Waite) since not everyone knows the language ... but I'm sure they would be happy to reply to a letter. It's already been noted that this argument is costing more bandwidth than the problem used. I think we have gotten off the point. Fact of the matter is that many times people have been posting questions to the net that they can answer themselves. Many times people ask about a specific topic in a manner that shows they haven't bothered with a litterary search. Or ask about the present state of a program ... why not contact the people who are doing the development? There is a BIG difference between "is there a program that can do x?" (x being an obscure subroutine) and "what is the ionization potential of A?" You can look this up. And there have been many postings like this lately. I think the big thing is to be considerate. The rest of the people on the net are NOT your secretary, so do your own leg work. And PLEASE don't post replys to "where is" to the rest of us ... post directly to the requestor. I really appriciate people who make requests for general info & then post a general complied reply. Perhaps others agree that this is the most considerate way to use the net. Basically, play nice boys & girls. Heather.