From gillies@cmcind.far.ruu.nl Thu Sep 11 11:23:40 1997 Received: from cmcind.far.ruu.nl for gillies@cmcind.far.ruu.nl by www.ccl.net (8.8.3/950822.1) id LAA19132; Thu, 11 Sep 1997 11:15:09 -0400 (EDT) Received: from cmcind by cmcind.far.ruu.nl via ESMTP (950413.SGI.8.6.12/940406.SGI) for id RAA14843; Thu, 11 Sep 1997 17:09:58 +0200 Message-Id: <199709111509.RAA14843@cmcind.far.ruu.nl> To: chemistry@www.ccl.net Reply-To: Malcolm Gillies Subject: 97.10.06 Repeat Conference Announcement: MGM EC-2 Date: Thu, 11 Sep 1997 17:09:58 +0200 From: Malcolm Gillies Status: RO Content-Length: 3696 [please note that the deadline for submissions has been extended until September 15 for abstracts and September 22 for papers and posters] Second Electronic Molecular Graphics and Modelling Conference ************************************************************* October 6-17, 1997 World Wide Web: http://www.vei.co.uk/mgmec2/ Email: mgmnorg@vei.co.uk The Second Electronic Molecular Graphics and Modelling Conference (MGM EC-2) will be held on the Internet and World Wide Web from Oct 6-17, 1997 and will cover a broad range of disciplines related to molecular modelling, graphics and simulation methods and applications. Conference subject areas are: Protein Structure; Membranes and Membrane Proteins; Protein Folding; Modelling of In Vivo Activity; Knowledge-based Library Design; Surface Science; Host-guest interactions; Carbohydrates and Protein-Carbohydrate Interactions; Enzyme Mechanisms; Conformational Sampling; Nucleic Acids; Quantum Chemistry; Structure-based Design; Visualization; and Perspectives. Presentations of papers or posters must be prepared in Hypertext Markup Language (HTML) with figures in GIF or other Web-compatible formats so that participants can view the papers via the World Wide Web (The presentations may also include enhancements such as 3D structures, VRML, Java, RealAudio, Quicktime movies etc.) Authors may submit WWW presentations for non-permanent display during the conference, or for refereed print or electronic publication in the Journal of Molecular Graphics or the Internet Journal of Chemistry (IJC), http://www.ijc.com/ During the conference, interaction, presentations and discussions will take place via the Internet using a Java-based virtual conference centre, WWW-based discussion forums and an electronic mailing list. Before the conference, a timetable for lectures and discussion sessions for each section will be posted. The Conference will feature a Virtual Exhibition where exhibitors will be able to describe the activities of their organization, display their products and services and interact with registrants. Potential exhibitors should contact the conference organisers. Further information regarding the conference is available from the conference WWW site at http://www.vei.co.uk/mgmec2/ Inquiries may also be sent by email to the conference organisers at mgmnorg@vei.co.uk REGISTRATION ************ If you intend to participate in MGM EC-2 please use the special registration form accessible via http://www.vei.co.uk/mgmec2/. In addition it is necessary to pay for registration via ordinary means: The conference fee will be 45 pounds sterling (75 US dollars) with a special rate for students of 30 pounds sterling (50 US dollars). DEADLINES AND DATES ******************* 1) DEADLINE for receipt of ABSTRACT. The deadline for receipt of presentation abstracts is September 15. 2) DEADLINE for receipt of PRESENTATION The deadline for receipt of papers and posters is September 22. 3) Refereeing Period The refereeing period will commence upon completion of the conference. Molecular Graphics & Modelling Network (MGMN) mailing list ********************************************************** Conference-related news and announcements will be posted regularly to the MGMN mailing list (mgmn@vei.co.uk). If you wish to subscribe to the MGMN list send the following one line message to mgmn-request@vei.co.uk subscribe your_email@address To unsubscribe send the following message: unsubscribe your_email@address -- Posted by Malcolm Gillies Molecular Modelling Coordinator Virtual Environments International http://www.vei.co.uk/ From ccl@www.ccl.net Fri Sep 12 11:23:47 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA23949; Fri, 12 Sep 1997 10:56:47 -0400 (EDT) Received: from VAX1.CHEM.RPI.EDU for breneman@XRAY.CHEM.RPI.EDU by bedrock.ccl.net (8.8.6/950822.1) id KAA00105; Fri, 12 Sep 1997 10:56:45 -0400 (EDT) From: Date: Fri, 12 Sep 1997 10:56:10 EDT To: Chemistry@ccl.net Message-ID: <009ba2f2.f2012ba0.10650@XRAY.CHEM.RPI.EDU> Subject: Spring Dallas ACS Meeting - QSAR and Related Phenomenon. Status: RO Content-Length: 778 Dear Computational Chemistry Enthusiasts: This message is to remind you that there are a lot of time slots still available in the QSAR and Related Phenomenon symposium which is taking place during the 1998 Dallas Spring ACS meeting. We are hoping to have all facets of this interesting discipline represented at the symposium ranging from new statisical approaches to new descriptor technology. If you are interested in presenting a paper during this symposium, please send your standard ACS abstract forms to me ASAP. The deadline for receipt of abstracts is October 20th, 1997. Please send abstracts to: Prof. Curt M. Breneman 319A Cogswell Laboratory Department of Chemistry Rensselaer Polytechnic Institute 110 8th St, Troy, NY 12180 See you at the meeting! From mckelvey@kodakr.kodak.com Mon Sep 15 16:42:51 1997 Received: from kodakr.kodak.com for mckelvey@kodakr.kodak.com by www.ccl.net (8.8.3/950822.1) id PAA05600; Mon, 15 Sep 1997 15:21:39 -0400 (EDT) Received: from mail.rl.kodak.com by kodakr.kodak.com with SMTP id AA06933 (5.67b/IDA-1.5 for ); Mon, 15 Sep 1997 15:05:12 -0400 Received: from mozart.rl.kodak.com by mail.rl.kodak.com (8.8.3/1.1.10.5/17Jan97-0515PM) id PAA12514; Mon, 15 Sep 1997 15:17:22 -0400 (EDT) Received: from stomper (stomper.rl.kodak.com [150.220.76.39]) by mozart.rl.kodak.com (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id PAA08856; Mon, 15 Sep 1997 15:05:55 -0400 Message-Id: <341C979D.3E90@kodak.com> Date: Mon, 15 Sep 1997 03:04:13 +0100 From: John McKelvey Reply-To: mckelvey@kodakr.kodak.com Organization: Eastman Kodak Company X-Mailer: Mozilla 3.0 (WinNT; I) Mime-Version: 1.0 To: chemistry@www.ccl.net Cc: McKelvey@kodakr.kodak.com Subject: ACS Dallas Symposia For Computers in Chemistry Content-Type: multipart/mixed; boundary="------------713F483E5D19" Status: RO Content-Length: 3933 This is a multi-part message in MIME format. --------------713F483E5D19 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit CCLer's... The Dallas Symposia ARE included in this message... If you are interested in presenting a paper or poster at Dallas please contact the appropriate Session Chair. Regards, and hope to see you there. John -- ************************************ * John McKelvey * * Imaging Research and Development * * Building 83 * * Research Laboratories * * Eastman Kodak Company * * Rochester, NY 14650-2216 * * (V)716-477-3335 * * (F)716-722-2327 * * (E)McKelvey@Kodak.COM * ************************************ --------------713F483E5D19 Content-Type: text/plain; charset=us-ascii; name="Dallas2.txt" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="Dallas2.txt" American Chemical Society Computers in Chemistry Division Dallas Meeting, March 29 - April 2, 1998 Program Chair: Dr. John McKelvey, B83 Research Labs, Eastman Kodak Company, Rochester, NY, 14650-2216; Voice: (716) 477-3335; Fax: (716) 722-2327; email: McKelvey@Kodak.com. If you are interested in presenting at Dallas, please contact one of the session chairs below. For all concerned four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 20, 1997 to respective session or symposium chairperson. . Computational Reaction Mechanisms - Dr. Timothy Clark, Chemie-Centrum des Institus fur Organische Chemie, Friedrich-Alesander-Universitaet, Erlhangen-Nuernberg, Naegelsbachstrasse 25, D-91052 Erlangen, GERMANY; voice: +49-9131-852948; fax: +49-9131-856565; email: clark@organik.uni-erlangen.de. . Compuational Chemisty on Organophosphorus Compounds - Dr. William E. White, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; voice: (410) 671-3058; fax: (410) 671-1912; email: wewhite@apgea.army.mil. . QSAR and Related Techniques - Dr. Curt Breneman, Department of Chemistry, Rensellaer Polytechnic University, Cogswell Lab, 110 8th St, Troy, NY; voice: (518) 276-2678; fax: (518)276-4045; email: brenec@rpi.edu. . Activity Prediction and Database Searching: A Synergistic Approach - Dr. Ajay Shah, Biosym Corporation, 9685 Scranton Road, San Diego, CA 92121-3752; fax: (619) 458-0136; email: avs@biosym.com. . Computational Methods in Catalysis - Dr. Donald Truhlar, Department of Chemistry, University of Minnesota, Minneapolis, MN 55455; voice: (612) 624-7555; fax: (612) 624-9390; email: mf12101@sc.msc.edu. . Diverse Perspectives in Chemical Diversity - Dr. Robert Pearlman, College of Pharmacy, University of Texas, Austin, Texas 78712; voice: (512) 471-3383; fax: (512) 471-7474; email: pearlman@vax.phr.utexas.edu. . Linear Scaling Quantum Mechnical Methods - Dr. Kenneth M. Merz Jr., Associate Professor of Chemistry, 152 Davey Laboratory, Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802; voice: (814) 865-3623; fax: (814) 863-8403; email: merz@retina.chem.psu.edu . General Computational Chemistry - Poster and/or Oral Sessions - Dr. John McKelvey, Research Laboratories, Building 83, Eastman Kodak Company, Rochester, NY 14650-2216; voice: (716) 477-3335; fax: (716) 722-2327; email: McKelvey@Kodak.com. --------------713F483E5D19-- From gabriele@palladium.enscm.fr Wed Sep 17 04:24:49 1997 Received: from cit.enscm.fr for gabriele@palladium.enscm.fr by www.ccl.net (8.8.3/950822.1) id EAA16003; Wed, 17 Sep 1997 04:07:43 -0400 (EDT) Received: from palladium.enscm.fr by cit.enscm.fr (AIX 4.1/UCB 5.64/4.03) id AA08606; Wed, 17 Sep 1997 09:58:34 +0200 Received: from palladium (localhost [127.0.0.1]) by palladium.enscm.fr (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id KAA07959 for ; Wed, 17 Sep 1997 10:13:52 -2359 Sender: gabriele@palladium.enscm.fr Message-Id: <342458AF.6231@palladium.enscm.fr> Date: Wed, 17 Sep 1997 10:13:51 +1100 From: Gabriele VALERIO Organization: Ecole Nationale Superieure de Chimie de Montpellier X-Mailer: Mozilla 3.0Gold (X11; I; IRIX64 6.2 IP21) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: Comp. Chem. & polymer science Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear colleagues, after a few years working on inorganic or metal compounds I am going to study polymers and elastomers. My knowledge on the capabilities of the computational tools in this field is therefore very restricted. In order to gain some general ideas I thought I could kindly ask all of you any piece of information on this topic. I would like to know "what can we do" with computational methods in polymer science. Here are some questions I have in mind: What properties can we calculate and How? With which methods? (Quantum chemical, classical force fields, statistical, "macroscopic approach"...; static or dynamic approach...; molecular-cluster, or periodic models...), and which programmes? What is the accuracy and the range of application for the different methods? What is the computational cost? Any references of interesting books, reviews and papers related to CC on polymers will also be appreciated. I hope to receive replies from people working in all the branches of the polymer science and of the computational chemistry or molecular modeling. Thanks in advance. Please reply directly to me, I will post a summary. Sincerely yours, Gabriele -- Gabriele VALERIO Laboratoire de Materiaux Catalytiques et Catalyse en Chimie Organique UMR 5618 ENSCM-CNRS Tel: 33-4-67144396 Ecole Nationale Superieure de Chimie Fax: 33-4-67144349 8, rue de l'Ecole Normale mailto:gabriele@palladium.enscm.fr 34296 Montpellier cedex 5 (FRANCE) http://palladium.enscm.fr/gabriele From rabe@fu-berlin.de Wed Sep 17 05:24:48 1997 Received: from ki1.chemie.fu-berlin.de for rabe@fu-berlin.de by www.ccl.net (8.8.3/950822.1) id EAA16113; Wed, 17 Sep 1997 04:38:08 -0400 (EDT) Received: by ki1.chemie.fu-berlin.de (Smail3.1.28.1) from fermi.chemie.fu-berlin.de (160.45.26.7) with smtp id ; Wed, 17 Sep 97 10:37 MEST Received: by fermi.chemie.fu-berlin.de (Smail3.1.28.1) from Fermi.Chemie.FU-Berlin.DE (127.0.0.1) with smtp id ; Wed, 17 Sep 97 10:37 MEST Sender: rabe@www.ccl.net Message-ID: <341F96E4.19A1@fu-berlin.de> Date: Wed, 17 Sep 1997 10:37:56 +0200 From: Bjoern Rabenstein Organization: Freie Universitaet Berlin, Germany X-Mailer: Mozilla 3.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Computational Chemistry Mailing List Subject: van der Waals radii used in Spartan (answer) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi CCLers! Thanks to Liang Lou from Wavefunction I know now the parameter values for electrostatic potential fit used in Spartan. Could by, that someone else is interested in those values, so I post them to the list: Liang Lou: > (1) the "upper bond" is 5.0 angs for dft and 5.5 angs for ab initio and > semiempirical. (i.e., the maximum distance for grid points to be included in the calculation) > (2) the vdW radii up to Xe: (within those radii the grid points are excluded from calculation) > /* > tableof van der Waals radius of atoms in Angstroms, sp_property/chelp.f > RVdW[0] = 0.0 > */ > double RVdW[] = {0.0, > 1.20, 1.40, > 1.82,1.78,1.74,1.70,1.55,1.52,1.47,1.54, > 2.27,2.22,2.16,2.10,1.80,1.80,1.75,1.88, > 2.75,2.57, > 2.56,2.54,2.52,2.50,2.48,2.46,2.44,2.42,2.41,2.40, > 2.40,2.10,1.85,1.90,1.85,2.02, > 3.10,2.80, > 2.77,2.74,2.71,2.68,2.65,2.62,2.59,2.56,2.53,2.51, > 2.50,2.20,2.10,2.06,1.98,2.16, Have a nice day! -- Bjoern Rabenstein * PhD student * Freie Universitaet Berlin Inst. f. Kristallographie * AG Knapp * Takustrasse 6 * D-14195 Berlin [phone] +49-30-838-3484 [fax] +49-30-838-3464 [email] rabe@fu-berlin.de [WWW] http://www.chemie.fu-berlin.de/~rabe/ From prs@organik.uni-erlangen.de Wed Sep 17 06:24:48 1997 Received: from faui45.informatik.uni-erlangen.de for prs@organik.uni-erlangen.de by www.ccl.net (8.8.3/950822.1) id GAA16521; Wed, 17 Sep 1997 06:10:52 -0400 (EDT) Received: from derioc1.organik.uni-erlangen.de (derioc1.organik.uni-erlangen.de [131.188.128.1]) by uni-erlangen.de with SMTP id MAA12659 (8.7.6/7.5c-FAU); for ; Wed, 17 Sep 1997 12:10:49 +0200 (MET DST) Received: (from prs@localhost) by organik.uni-erlangen.de id LAA06258 (8.6.12/7.4f-FAU); for chemistry@www.ccl.net; Wed, 17 Sep 1997 11:57:38 +0200 From: "Peter R. Schreiner" Message-Id: <199709170957.LAA06258@derioc1.organik.uni-erlangen.de> Subject: PPro vs. Pentium II To: chemistry@www.ccl.net Date: Wed, 17 Sep 1997 11:57:37 +0200 (MET) Return-Receipt-To: prs@organik.uni-erlangen.de Organization: Institut fuer Organische Chemie, Universitaet Goettingen Postal-Address: Tammannstr. 2, D-37077 Goettingen, Bundesrepublik Deutschland Fax: +49-(0) 551-399475 X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit Hi, Does anyone have experience with numerical applications (Ab initio codes etc.) on Pentium Pro vs. Pentium II under Linux systems? Timings would be highly appreciated! Thanks, Peter -- //// ___|--00___________________________________________________________________ C ^ Dr. Peter R. Schreiner \ ~/ Institut fuer Organische Chemie <><> Georg-August Universitaet Goettingen Tammannstr. 2 Phone: +49-(0)551-393287 D-37077 Goettingen, Germany FAX: +49-(0)551-399475 http://www.gwdg.de/~ucoc/schreiner ___________________________________________________________________________ From chem8@york.ac.uk Wed Sep 17 06:29:15 1997 Received: from lendal.york.ac.uk for chem8@york.ac.uk by www.ccl.net (8.8.3/950822.1) id FAA16335; Wed, 17 Sep 1997 05:25:18 -0400 (EDT) Received: from ebor.york.ac.uk by lendal.york.ac.uk with SMTP (PP); Wed, 17 Sep 1997 10:20:57 +0100 Received: from localhost by ebor.york.ac.uk via SMTP (950511.SGI.8.6.12.PATCH526/951211.SGI) id KAA04452; Wed, 17 Sep 1997 10:24:54 +0100 Date: Wed, 17 Sep 1997 10:24:54 +0100 (BST) From: John Waite To: Michael A McAllister cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:Chromium basis functions In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Mike, Try one, or all of the following: 1) Wachter J. Chem. Phys. 52, 1033 (1970) Triple Zeta (TZ) quality. 2) CCL's FTP anonymous (128.146.36.5) cd pub/chemistry/?/basis in there, amongst others, are the DFT optimised bases by: 3) DGauss (DFT bases) DZ and TZ quality and/or 4) EMSL database: From gabriele@palladium.enscm.fr Mon Feb 10 20:47:24 1997 From: Gabriele VALERIO thank you for your kind answer. Here is the www address of the gaussian basis set databank: http://www.emsl.pnl.gov:2080/forms/basisform.html Best Regards Gabriele -- Dr. Gabriele VALERIO Laboratoire de Materiaux Catalytiques et Catalyse en Chimie Organique UMR 5618 ENSCM-CNRS Ecole Nationale Superieure de Chimie Tel: 33-4-67144396 8, rue de l'Ecole Normale Fax: 33-4-67144349 34296 Montpellier cedex 5 (FRANCE) mailto:gabriele@palladium.enscm.fr If I can help in any other way, let me know. Good luck, John Dr. John Waite, e-mail: chem8@york.ac.uk * or The National Hellenic Research Foundation,* john@john1.eie.gr Organic and Pharaceutical Chemistry Institute, phone: ++30-1-7238958 (direct) Vas. Konstantinou 48, phone: ++30-1-7247913(secrtry. Mary) Athens 116-35, fax: ++30-1-7247913 Greece or NCRS "Democritos", phone: ++30-1-6513112-5 X219 * c/o Dr. G.Kordas, e-mail john@john.nrcps.ariadne-t.gr Material Science Institute, Aghia Paraskevi, Attikis, Athens 153-10, Greece On Tue, 16 Sep 1997, Michael A McAllister wrote: > > > Hi all, does anyone know where I can get some high quality basis > sets for Chromium? I guess they need to be publically available, > or at least easily available. > > Appreciate it, > > Mike M. > > ************************************************************************** > Michael A. McAllister > Assistant Professor of Chemistry voice: 940-565-4584 > University of North Texas fax: 940-565-4318 > P.O. Box 305070 email: McAllister@unt.edu > Denton, TX 76203 www: http://people.unt.edu/~mam0008 > ************************************************************************** > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: McAllister@unt.edu > -- Original Sender From: Address: McAllister@unt.edu > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From elewars@alchemy.chem.utoronto.ca Wed Sep 17 12:24:53 1997 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id LAA18837; Wed, 17 Sep 1997 11:25:46 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id LAA23793 for chemistry@www.ccl.net; Wed, 17 Sep 1997 11:25:39 -0400 (EDT) Date: Wed, 17 Sep 1997 11:25:39 -0400 (EDT) From: "E. Lewars" Message-Id: <199709171525.LAA23793@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: RELATIVITY IN COMP CHEM--SUMMARY 1997 Sept 17 On Sept 9 I posted to the CCL these questions about relativity in comp chem: ------- 1997 Sept 9 Hello, Concerning the importance of the theory of relativity in computational chemistry: 1) Are there cases where the Dirac-Fock equation, rather than the Schroedinger equation, should be used? 2) To what extent are the effective core potentials of ab initio calculations derived empirically, to fit experiment, rather than theoretically? 3) Where should you start using effective core potentials to simulate relativistic effects --at which element does the error start becoming significant (somewhere around element 33 to 37, I suspect--As, Se, Br, Kr, Rb)? Thanks E. Lewars ===== ======== These are the replies I received. Thanks to all who helped. I hope I have not omitted any responses. #1 >From lipkowitz@chem.iupui.edu Tue Sep 9 12:44:51 EDT 1997 Date: Tue, 09 Sep 1997 11:45:44 -0500 >From: Lipkowitz Subject: RE: CCL:RELATIVITY IN COMP CHEM To: "E. Lewars" A good overview of this is "Relativistic Effects in Chemistry" by Almlof and Gropen in volume 8 of Reviews in Computational Chemistry. Also in that volume are chapters on effective core potentials. _______________________________________________________________________________ #2 >From tcundari@msuvx2.memphis.edu Tue Sep 9 13:10:40 EDT 1997 Date: Tue, 09 Sep 1997 12:10:22 -0600 >From: tcundari@msuvx2.memphis.edu (Tom Cundari) Subject: Re: CCL:RELATIVITY IN COMP CHEM To: "E. Lewars" Cc: chemistry@ccl.net Hello, Based on my experience with ECPs I can comment, most directly on questions 2) & 3) 2) ECPs are generally derived to model the potential generated by core electrons in an atom. If one starts with a Dirac-Fock calculation then the ECP models a 'relativistic' field. Likewise, if one starts with a Hartree-Fock calculation then a 'nonrelativistic' field is modeled by the ECP. In the ECPs developed by Stevens et al. all elements larger than Ne are generated from Dirac-Fock calculations. The use of relativistic calculations to generate the ECP is employed by Hay-Wadt (Rb and higher) and Ross et al. (Li and beyond). To my knowledge, most ECPs are derived empirically from atomic calculations and not adjusted to fit experimental data. I am not sure about the so-called "energy-adjusted ab initio pseudopotentials" from the Stuttgart group, but their works can be consulted for specifics. 3) Depends, of course, on what degree of accuracy you are looking for. For 'chemical' accuracy (prediction of geometries and some energetic quantities), my experience suggests that you probably do not have to worry about relativistic effects until the third transition series. For highly accurate 'spectroscopic' quantities (e.g., state-to-state transition energies) your surmise about the 4th period elements is probably correct. In my opinion, the best work on the use of ECPs to probe the importance of relativistic effects has been done by Schwerdtfeger & by the Stuttgart group. In their work, they cleverly use a combination of 'relativistic' & 'nonrelativistic' ECPs to probe the importance of relativistic effects. Some papers by Schwerdtfeger et al. are 38. a)J. Am. Chem. Soc., 111, 15 (1989). b) J. Am. Chem. Soc., 114, 7518 (1992). c) Organometallics, 9, 504 (1990). In the following paper by Dolg et al. they study CeO. An increase in bond length is seen upon inclusion of relativistic effects as opposed to the more common relativistic bond contraction. J. Chem. Phys., 90, 1730 (1989). =46or anyone interested in relativistic effects in chemistry, the reviews by Pyykko are classic. I think they remain the best intro to the topic for those with a 'chemical' interest in relativity. a) P. Pyykk=F6, Chem. Rev., 88, 563 (1988). Relativistic Effects in Structural Chemistry. b) P. Pyykk=F6, Adv. Quantum Chem., 11, 353 (1978). Relativistic Quantum Chemistry. Associate Professor The University of Memphis e-mail:tcundari@cc.memphis.edu Memphis, TN 38152-6060 phone: 901-678-2629 =46AX: 901-678-3447 http://www.chem.memphis.edu/umchem.html =============================================================================== #3 >From sichelj@UMoncton.ca Tue Sep 9 13:18:29 EDT 1997 Date: Tue, 9 Sep 1997 14:20:08 -0300 (ADT) >From: "J. Sichel" Subject: Re: CCL:RELATIVITY IN COMP CHEM To: "E. Lewars" The expert on relativistic QC is Pekka Pyykko in Finland, who has a website with lots of references which is mentioned in a message posted last year which I reproduce below.=20 [SEE BELOW] Re your Q3, my impression is that relativity is important from about Z =3D = 50, but I'm not really sure. Best wishes, John Sichel (Universite' de Moncton, NB) SEE BELOW: Date: Fri, 5 Jul 1996 12:26:55 +0300 (EET DST) >From: Leif Laaksonen To: chemistry@www.ccl.net Subject: CCL:Version 0.2 (alpha) of RTAM is now on line Dear Computational Chemists, The DATABASE RTAM, Version 0.2 alpha (July 05, 1996). (C) Pekka Pyykko=20 Pyykko, Department of Chemistry, University of Helsinki (E-mail: Pekka.Pyykko@helsinki.fi) is now available for search at: URL http://www.csc.fi/lul/rtam/ The database contains the bibliography part of the two books "Relativistic Theory of Atoms and Molecules I-II" (Springer, Berlin, 1986 and 1993), (LNCh 41 and 60) as well as additional references, mainly from 1993-6. The contents of the references are analyzed in the books.=20 Yours, Leif Laaksonen Pekka Pyykko ------------------------------------------------------------------- Leif Laaksonen | =20 Center for Scientific Computing | Phone: 358 0 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 0 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi ---------URL: http://laaksonen.csc.fi/leif.laaksonen.html---------- #4 >From schrecke@t12.lanl.gov Tue Sep 9 14:44:10 EDT 1997 Date: Tue, 9 Sep 1997 12:46:44 -0700 To: "E. Lewars" >From: schrecke@t12.lanl.gov (Georg Schreckenbach) Subject: Re: CCL:RELATIVITY IN COMP CHEM Hi, these are interesting question, and I would like to see your summary! Let me try my $0.02 contribution ... To start, there are a number of excellent reviews on relativistic effects i= chemistry, and there should be lots of material on your first two questions. Check, for instance: Pyykk=F6, P. Chem. Rev. 1988, 88, 563. Pepper, M.; Bursten, B. E. Chem. Rev. 1991, 91, 719. Alml=F6f, J.; Gropen, O. In Reviews in Computational Chemistry Volume 8; Lipkowitz, K. B. and Boyd, D. B., Ed.; Verlag Chemie: New York, Weinheim, Germany, 1996; p. 203. >1) Are there cases where the Dirac-Fock equation, rather than the Schroedi= nger > equation, should be used? It depends on what exactly you mean with the question. If you mean going beyond the non-relativistic Schrodinger equation, then yes, for sure. E.g., there are numerous examples given in the mentioned reviews and elsewhere. However, if you mean using a 4-component Dirac-type equation, then I am not so sure. It seems that for most questions, one can get away with some approximate 2-component method like ECPs, Pauli equation, or Douglas-Kroll. In fact, other errors including basis set size and correlation are often more important then the limitations of whatever approximate relativistic method one has. >2) To what extent are the effective core potentials of ab initio > calculations derived empirically, to fit experiment, rather than > theoretically? The ECPs that I know of are fitted to fully relativistic calculations on ato= ms, and not to experiment. This doesn't mean that another approach can't exist .= .. >3) Where should you start using effective core potentials to simulate > relativistic effects -- at which element does the error start becoming > significant (somewhere around element 33 to 37, I suspect--As, Se, Br, > Kr, Rb)? Depends on what you want to calculate! Pyykko writes that you won't even= get the experimental spectrum of H2 completely correct without relativity... For geometries and bond energies, you want to have relativity typically from the 2nd transition row, for absolute NMR shieldings, maybe one row earlier -- just to give a few examples. Regards, Georg Dr. Georg Schreckenbach Tel: (USA)-505-667 7605 Theoretical Chemistry T-12 FAX: (USA)-505-665 3909 M.S. B268, Los Alamos National E-mail: schrecke@t12.lanl.gov Laboratory, Los Alamos, New Mexico, 87545, USA Internet: http://www.t12.lanl.gov/~schrecke/ ========== #5 >From msj@fskru5.hre.hydro.com Wed Sep 10 03:06:23 EDT 1997 >From: "Merethe Sjovoll" Date: Wed, 10 Sep 1997 09:05:22 -0600 Reply-To: Merethe.Sjovoll@hre.hydro.com To: "E. Lewars" Subject: Re: CCL:RELATIVITY IN COMP CHEM Dear E. Lewars, I would like to give you a reference which I think will be most helpful to you: P. Pyykko, Chem. Rev. 88 (1988) 563-594 It shows you many interesting examples of the impact of relativity on chemistry. In contrast to one of those who replied to you, David Kellogg, I would rather focus on the spin-independent effects as being the most important ones in most cases. Although spin-orbit coupling has a striking effect on atomic spectra and increase markedly by atomic number, the effect is very often "quenched out" in molecules and, I think, always in solids. The effects of spin-spin coupling do not increase by atomic number as do the other relativistic effects, in other words; the effect will always be small. Best regards Merethe -- ******************************************************** Merethe Sjovoll, Ph.D. * * Research Scientist * * Norsk Hydro a.s Research Center * * * * P.O.Box 2560 * HYDRO * N-3901 Porsgrunn, * RESEARCH * Norway * * * ((( * email: Merethe.Sjovoll@hre.hydro.com * (=====) * Phone:+47 35 56 48 97 * * Fax :+47 35 56 36 86 * * ==========********************************************** #6 >From: IN%"kellogg@h178078.nist.gov" "C. Brian Kellogg" To: IN%"chemistry@www.ccl.net" CC: Subj: CCL:RELATIVITY IN COMP CHEM Dear Dr. Lewars- In reference to your questions about relativity in quantum chemistry > 1) Are there cases where the Dirac-Fock equation, rather than the > Schroedinger equation, should be used? > Any molecular system which has heavy elements or exhibits large spin-orbit or spin-spin interactions should be more adequately described by Dirac-Fock based methods. Because of the significantly larger basis set requirements of the Dirac-Fock method, however, effective core potential methods are typically employed to estimate relativistic effects. > 2) To what extent are the effective core potentials of ab initio > calculations derived empirically, to fit experiment, rather than > theoretically? Effective core potentials are constructed solely with reference to the theoretically derived atomic structure. In brief, the core potentials are derived such that when they are employed in the atomic case, they provide the best possible reproduction of the valence atomic wavefunction obtained for the all-electron case. > 3) Where should you start using effective core potentials to simulate > relativistic effects --at which element does the error start becoming > significant (somewhere around element 33 to 37, I suspect--As, Se, Br, > Kr, Rb)? Small errors in equilibrium properties can even show up in the third row, and spin-orbit effects may be found throughout the periodic table. Generally, ECP based methods are thought to be effective for the estimation of relativistic effects on most molecular properties for Z = 19-36, and even up through Z=54, but that for heavier elements, the agreement between Dirac-Fock predictions and ECP predictions is often poor. If you would like to see a more lengthy discussion of these topics, I have an on-line introduction to relativistic quantum chemistry which should provide you with more in-depth answers as well as some references. It can be found at: http://zopyros.ccqc.uga.edu/~kellogg/docs/rltvt/rltvt.html In particular, you may find the final section of that web page, "Relativistic Effects in Atoms", more helpful. That section presents some graphs of the magnitude of relativistic effects for main group elements and discusses the major trends of relativity across the periodic table. I hope this helps. -Brian Kellogg -- C. Brian Kellogg Physics Building (221), office A367 phone: (301)975-2526 National Institute of Standards and Technology fax: (301)975-3670 Gaithersburg, MD 20899 ========= #7 >From laaksone@csc.fi Fri Sep 12 02:15:17 EDT 1997 Date: Fri, 12 Sep 1997 09:13:52 +0300 (GFT Daylight Time) >From: Leif Laaksonen To: Tom Cundari cc: "E. Lewars" , chemistry@ccl.net Subject: Re: CCL:Re: CCL:RELATIVITY IN COMP CHEM X-X-Sender: laaksone@laaksonen.csc.fi Hi, Let me remind you all of the RTAM (Relativistic Theory of Atoms and Molecule) database at: http://www.csc.fi/lul/rtam/ The RTAM database contains the bibliography part of the two books "Relativistic Theory of Atoms and Molecules I-II" (Springer, Berlin, 1986 and 1993), (LNCh 41 and 60) as well as additional references, mainly later ones from 1993- onwards. The contents of the references are analyzed in the books. Regards, -leif laaksonen ------------------------------------------------------------------- Center for Scientific Computing | Phone: 358 9 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 9 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi -------- URL: http://laaksonen.csc.fi/leif.laaksonen.html --------- ============ From herbert.homeier@na-net.ornl.gov Wed Sep 17 16:24:53 1997 Received: from rrzs2.rz.uni-regensburg.de for herbert.homeier@na-net.ornl.gov by www.ccl.net (8.8.3/950822.1) id PAA20172; Wed, 17 Sep 1997 15:55:56 -0400 (EDT) Received: from rchs4.chemie.uni-regensburg.de (rchs4.chemie.uni-regensburg.de [132.199.48.4]) by rrzs2.rz.uni-regensburg.de (8.8.5/8.8.5) with SMTP id VAA29698; Wed, 17 Sep 1997 21:55:49 +0200 (MET DST) Sender: Herbert.Homeier@rchs4.chemie.uni-regensburg.de Message-Id: <342035CC.446E@na-net.ornl.gov> Date: Wed, 17 Sep 1997 21:55:56 +0200 From: Herbert Homeier Organization: Theoretical Chemistry, U Regensburg, Germany X-Mailer: Mozilla 3.0Gold (X11; I; SunOS 5.5.1 sun4u) Mime-Version: 1.0 To: varnali@boun.edu.tr Cc: maillist@rrzs2.rz.uni-regensburg.de, CHEMISTRY@www.ccl.net Subject: Conferences Database (was Re: CCL:ECCC-4 Abstract Dealine) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Tereza, maybe you find the conferences you are looking for at http://www.chemie.uni-regensburg.de/~hoh05008/KONFERENZEN/ Best regards Herbert -- Priv.-Doz. Dr. Herbert H. H. Homeier Institut fuer Physikalische und Theoretische Chemie Universitaet Regensburg, D-93040 Regensburg, Germany Phone: +49-941-943 4720 FAX: +49-941-943 4719/+49-941-943 2305 email: herbert.homeier@na-net.ornl.gov WWW: http://www.chemie.uni-regensburg.de/~hoh05008 From schrecke@t12.lanl.gov Wed Sep 17 16:44:02 1997 Received: from mailhost.lanl.gov for schrecke@t12.lanl.gov by www.ccl.net (8.8.3/950822.1) id QAA20269; Wed, 17 Sep 1997 16:13:28 -0400 (EDT) Received: from [128.165.22.209] (machgs.lanl.gov [128.165.22.209]) by mailhost.lanl.gov (8.8.7/8.8.7) with SMTP id OAA26887 for ; Wed, 17 Sep 1997 14:13:24 -0600 (MDT) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Date: Wed, 17 Sep 1997 14:16:10 -0700 To: CHEMISTRY@www.ccl.net From: schrecke@t12.lanl.gov (Georg Schreckenbach) Subject: solid state/band structure programs Dear CCL readers, I am interested in solid state (band structure) programs for a research proposal that I am just starting to think about. A CCL archive search shows that this question pops up regularly in one form or another. The last time was just a few days ago! However, the same archive search revealed that there are, unfortunately, mostly questions, and not many answers: The only related summary that I could find is dated 20 Feb. 1996. Some of the relevant programs mentioned briefly in this summary are: - ADF-BAND (http://www.scm.com/) - WIEN97 (http://www.tuwien.ac.at/theochem/wien97/) - and then there are the Car-Parinello type codes, including "PAW" of P. Bl= =F6chl et al. So far for the background, and here are my questions in more detail. Since this is a very early state of a possible future project, I am trying t= o gain a broad overview. Basically what I want to learn is the state of the art in the field of doing solid state calculations from a chemical point of view. M= y questions are, e.g.: - What kinds of programs are out there? (relevant literature?) - What methods do they use (e.g., plane waves or other basis sets; DFT or ab initio -- I am not interested in semiempirical approaches in the moment). Which method might be superior over another? - What functionality is available (ECPs or other ways to include relativistic effects, geometry optimizations, properties ...)? - General experience of users of, e.g., the mentioned programs (source code available?, numerical stability, user friendliness, number of bugs that one runs into, cost ...) - Any other info that you would deem useful. Thank you very much, and I promise to make a summary (please reply to me directly), in order to change the mentioned record of the CCL archives ... Best regards, Georg -- =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Dr. Georg Schreckenbach Tel: (USA)-505-667 7605 Theoretical Chemistry T-12 FAX: (USA)-505-665 3909 M.S. B268, Los Alamos National E-mail: schrecke@t12.lanl.gov Laboratory, Los Alamos, New Mexico, 87545, USA Internet: http://www.t12.lanl.gov/~schrecke/ =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D From yong@rutchem.rutgers.edu Wed Sep 17 18:24:52 1997 Received: from rutchem.rutgers.edu for yong@rutchem.rutgers.edu by www.ccl.net (8.8.3/950822.1) id SAA20760; Wed, 17 Sep 1997 18:05:51 -0400 (EDT) Received: from localhost (yong@localhost) by rutchem.rutgers.edu (Sendmail 8.6.10 Rutgers Department of Chemistry/8.6.10) with SMTP id WAA15988 for ; Wed, 17 Sep 1997 22:05:51 GMT Date: Wed, 17 Sep 1997 18:05:51 -0400 (EDT) From: Dayong He To: chemistry@www.ccl.net Subject: non-eq. simulation of polymers. In-Reply-To: <342458AF.6231@palladium.enscm.fr> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Would some of you give me some threads about the non-equilibrium simulation of polymers, such as, research group, recent publications and public available codes ? I'll summerize. Thanks a lot. Dayong. ************************************************************************** % Dayong He % ()() ()() % % Department of Chemistry % () () () () % % Rutgers, The State University of New Jersey % () () () () % % Piscataway, NJ 08855 % () ()() () % % % () ()() () % % Phone: (732)445-4619(o) % () () () () % % Email: yong@rutchem.rutgers.edu % ()()() () () % % % ()() % ========================================================================== From elewars@alchemy.chem.utoronto.ca Wed Sep 17 19:24:52 1997 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id SAA21035; Wed, 17 Sep 1997 18:50:24 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id SAA26121 for chemistry@www.ccl.net; Wed, 17 Sep 1997 18:50:20 -0400 (EDT) Date: Wed, 17 Sep 1997 18:50:20 -0400 (EDT) From: "E. Lewars" Message-Id: <199709172250.SAA26121@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: LCAO--HISTORY Hello, Does anyone know who first used the LCAO method of approximating molecular orbitals, and in what year? It must have been in 1926, 1927, or 1928. I suspect that Lennard-Jones was not actually the first. Thanks E. Lewars ======= From rvenable@deimos.cber.nih.gov Wed Sep 17 23:24:54 1997 Received: from deimos.cber.nih.gov for rvenable@deimos.cber.nih.gov by www.ccl.net (8.8.3/950822.1) id WAA21872; Wed, 17 Sep 1997 22:43:16 -0400 (EDT) Received: from localhost by deimos.cber.nih.gov with SMTP (1.37.109.14/16.2) id AA240900381; Wed, 17 Sep 1997 22:39:41 -0400 Date: Wed, 17 Sep 1997 22:39:41 -0400 (EDT) From: Rick Venable To: CHEMISTRY@www.ccl.net Subject: powder diffraction In-Reply-To: <199709172250.SAA26121@alchemy.chem.utoronto.ca> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I have an application where I would like to calculate powder diffraction patterns from atomic coodinates, and would appreciate pointers to any freeware (especially Unix-based Fortran source) which can do this. Please no commercial responses, and I'll summarize. -- Rick Venable =====\ |=| "Eschew Obfuscation" FDA/CBER Biophysics Lab |____/ |=| Bethesda, MD U.S.A. | \ / |=| ( Not an official statement or rvenable@deimos.cber.nih.gov | \ / |=| position of the FDA; for that, http://nmr1.cber.nih.gov/ \/ |=| see http://www.fda.gov )