From salzner@fen.bilkent.edu.tr Wed Oct 1 01:27:44 1997 Received: from fen.bilkent.edu.tr for salzner@fen.bilkent.edu.tr by www.ccl.net (8.8.3/950822.1) id BAA13308; Wed, 1 Oct 1997 01:24:05 -0400 (EDT) Received: from gunser.fen.bilkent.edu.tr by fen.bilkent.edu.tr (5.65c/1.4IDA) id AA01051; Wed, 1 Oct 1997 07:27:11 +0300 Received: by gunser.fen.bilkent.edu.tr (SMI-8.6/SMI-SVR4) id IAA19968; Wed, 1 Oct 1997 08:22:14 +0300 Date: Wed, 1 Oct 1997 08:22:13 +0300 (EET DST) From: Ulrike Salzner To: Georg Schreckenbach Cc: CCL Subject: Re: CCL:G:summary: solid state/band structures In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear collegues, I read the interesting summary on polymer programs and would like to ask an additional question. There seems to be a considerable gap between the physicists and chemists working in this field. Following the chemical literature little meaning is assigned to DFT orbital energies and, to my knowledge, there is no physical justification do interpret them as IPs and EAs. However, there are all these DFT band structure codes which determine band gaps. The band gap problem but not the fundamental question whether DFT eigenenergies should be used at all has been discussed. According to Levy, the (band) gap problem is analogous in solids and in molecules. At the American Physical Society Meeting in March 1997 there was a section on the topic and it appeared to me that DFT orbital energies have physical meening although the matter is by far not settled. I am trying to obtain band gaps by extrapolating oligomer HOMO-LUMO gaps using DFT and run into considerable problems with reviewers (most likely chemists) who usually point out that DFT can not be used for this. As far as I understand band structure calculations, the band gaps are analogous to HOMO-LUMO gaps in molecules. Do I misunderstand band structure calculations? Is there a fundamental difference between the DFT eigenenergies of molecules and of solids? Any comments would be greatly appreciated. Concerning the comment on ab initio codes in Georg Schreckenbach's summary: there is also a Hartree-Fock solid state program in Erlangen/Germany. This program seems to be able to do MP2 corrections. Moreover, W. Foerner (also formerly in Erlangen) et al. published a paper in J. Chem. Phys., 1997, 106, pp. 10249 on coulped cluster theory applied to polymers. Sincerely, Dr. Ulrike Salzner e-mail: salzner@fen.bilkent.edu.tr Tel.: (312) 2664000 ext.2122 Department of Chemistry Bilkent University 06533 Bilkent, Ankara Turkey From bruehwi@solar.iac.unibe.ch Wed Oct 1 08:27:48 1997 Received: from arwen.unibe.ch for bruehwi@solar.iac.unibe.ch by www.ccl.net (8.8.3/950822.1) id HAA14929; Wed, 1 Oct 1997 07:55:40 -0400 (EDT) Received: from solar.iac.unibe.ch (actually iacrs1.unibe.ch) by arwen with smtpL; Wed, 1 Oct 1997 13:52:30 +0200 Received: from dcb-solar10.unibe.ch by solar.iac.unibe.ch (AIX 3.2/UCB 5.64/4.03) id AA18296; Wed, 1 Oct 1997 12:55:05 +0100 Message-Id: <9710011155.AA18296@solar.iac.unibe.ch> From: Dominik Bruehwiler To: chemistry Subject: ICON-EDiT and BICON-CEDiT Date: Wed, 1 Oct 1997 13:55:26 +0200 X-Msmail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1161 Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear CCLers We can offer the full versions (the WindowsNT binaries along with the FORTRAN sources) of the following TWO program packages: o ICON-EDiT o BICON-CEDiT ICON-EDiT performs extended Hueckel molecular orbital and oscillator strengths (i.e. UV/VIS spectra) calculations on molecules. s,p,d orbitals, a two-body repulsive energy term, different Wolfsberg-Helmholz formulas, charge iteration procedures, geometry variation and an FMO option are included. BICON-CEDiT performs extended Hueckel molecular and crystal orbital as well as oscillator strengths calculations on solids. Numerous tools such as to generate k-point sets or to transform Cartesian into fractional coordinates and vice versa are also supplied. The energy band and density of states plot programs make use of Tim Pearsons pgplot graphic library freely available at http://astro.caltech.edu/~tjp/pgplot (supported on numerous platforms). UNIX Makefiles and a dos2unix shell script are included for those wishing to compile and run the programs under such operating systems. Both program packages along with extensive manuals can be downloaded at http://iacrs1.unibe.ch/ Enjoy the programs! Gion Calzaferri, Martin Braendle, Ruedi Rytz and Dominik Bruehwiler Department of Chemistry and Biochemistry, University of Bern, Switzerland. From fyawitz@mail.netvision.net.il Wed Oct 1 09:27:47 1997 Received: from alpha.netvision.net.il for fyawitz@mail.netvision.net.il by www.ccl.net (8.8.3/950822.1) id IAA15202; Wed, 1 Oct 1997 08:49:50 -0400 (EDT) From: Received: from tm486spm (ts016p9.pop2a.netvision.net.il [199.203.101.47]) by alpha.netvision.net.il (8.8.6/8.8.6) with SMTP id OAA07925 for ; Wed, 1 Oct 1997 14:50:12 +0200 (IST) Message-Id: <199710011250.OAA07925@alpha.netvision.net.il> Comments: Authenticated sender is To: CHEMISTRY@www.ccl.net Date: Wed, 1 Oct 1997 14:47:57 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: molgen Priority: normal X-mailer: Pegasus Mail for Windows (v2.52) I downloaded molgen for DOS from ccl archives, but when I tried to run the install program, it just gave me a blank screen (after I clicked on the 'continue' button) and set up a lot of empty directories. What, if anything, do you recommend? Thank you, E. Yawitz From malisa@nirvana.uncor.edu Mon Sep 29 12:27:35 1997 Received: from nirvana.uncor.edu for malisa@nirvana.uncor.edu by www.ccl.net (8.8.3/950822.1) id LAA02830; Mon, 29 Sep 1997 11:40:11 -0400 (EDT) Received: (from malisa@localhost) by nirvana.uncor.edu (8.7.5/8.7.3) id MAA07744; Mon, 29 Sep 1997 12:48:26 GMT Date: Mon, 29 Sep 1997 12:48:26 GMT From: Malisa Chiappero Message-Id: <199709291248.MAA07744@nirvana.uncor.edu> To: chemistry@www.ccl.net, Erdem.Buyukbingol@pharmacy.ankara.edu.tr Subject: CCL: Re: New Computational Chemistry Lab. Hi If you want to work with unix system and you have not much money, the answer to question is, I believe, use Pentium Pro with Linux , this configuration have good performance and low cost. Best Regards Malisa S. Chiappero E-mail:malisa@nirvana.uncor.edu Dpto Fisicoquimica - Fac. Ciencias Quimicas Universidad Nacional de Cordoba. ARGENTINA. From ccl@www.ccl.net Mon Sep 29 14:37:52 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA03816; Mon, 29 Sep 1997 14:02:47 -0400 (EDT) Received: from msuvx1.memphis.edu for tcundari@cc.memphis.edu by bedrock.ccl.net (8.8.6/950822.1) id OAA25855; Mon, 29 Sep 1997 14:02:44 -0400 (EDT) Received: from [141.225.145.9] by MSUVX1.MEMPHIS.EDU (PMDF V5.1-8 #16781) with SMTP id <01IO7S3DLO2O8XKQNG@MSUVX1.MEMPHIS.EDU> for chemistry@ccl.net; Mon, 29 Sep 1997 13:02:20 CST Date: Mon, 29 Sep 1997 13:02:31 -0600 From: tcundari@cc.memphis.edu (Tom Cundari) Subject: computational organometallic chemistry To: chemistry@ccl.net Message-id: MIME-version: 1.0 Content-type: text/plain; charset="us-ascii" Fellow Comp Chemists, Just recently, an editor has contacted me about the feasibility of putting together a volume on Computational Organometallic Chemistry. Since much of the discussion in computational often surrounds research with organic, biological and medicinal applications, the idea of focusing on organometallic complexes is somewhat intriguing (to me anyway). Thus, I was wondering if there would be any interest in the computational chemistry community in such a volume? And if so, what topics in computational organometallic chemistry would be of interest? Please feel free to respond directly to the list or to me, and I will summarize the responses if there is sufficient interest. Sincerely, Tom Cundari Associate Professor of Chemistry =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+ Tom Cundari Department of Chemistry Associate Professor The University of Memphis e-mail:tcundari@cc.memphis.edu Memphis, TN 38152-6060 phone: 901-678-2629 FAX: 901-678-3447 http://www.chem.memphis.edu/umchem.html **** U of Memphis is searching for an Asst. Prof. of Computational Chemistry, contact me by email for details or see these URLs www.chem.memphis.edu/ccad.html www.chem.memphis.edu/ccletter.html **** =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+ From gmercier@mail.med.upenn.edu Mon Sep 29 16:27:37 1997 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id PAA04207; Mon, 29 Sep 1997 15:31:51 -0400 (EDT) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.8.6/8.8.6) id PAA22689 for chemistry@www.ccl.net; Mon, 29 Sep 1997 15:31:52 -0400 (EDT) From: "Gustavo A. Mercier Jr" Message-Id: <199709291931.PAA22689@mail.med.upenn.edu> Subject: Supercomputers Grants? To: chemistry@www.ccl.net Date: Mon, 29 Sep 1997 15:31:51 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi! Sorry for sending this again, but the message got fragmented... ....................... Hi! I have a project that is a candidate for supercomputer level computer power. Although I did use the Cornell Center while a graduate student (in the early days when centers where not saturated!), I would like info on the status of the currently active centers. The goal is to obtain long term trajectories (ca. 5ns) using rigid body dynamic simulations as implemented in Moldy. The molecules of interest are the metalloporphyrins. This is part of an ongoing project on the structure - relaxivity relationship of these molecules that are potential MRI contrast agents. >From the web I can see that Cornell goes on emphasizing KSR & IBM, Pittsburgh and San Diego move on with Crays, and NCSA... I have the following specific questions: 1) Overall work load of the centers? It is sad that you get a job to run in several hours but after waiting in a queue for several days. I am interested in actual wall clock time for the turn around of jobs. 2) Any center with special interest or resources on molecular dynamics? 3) Do centers prefer that users make upgrades to their local resources first, even if these cost several $10K, before granting time? 4) Are there any centers with special considerations for initial applicants (although not first time supercomputer users) with pilot projects? Thanks in advance for your replies. -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 From Steve.Bowlus@sandoz.com Mon Sep 29 19:27:28 1997 Received: from gatekeeper.sandoz.att.nl for Steve.Bowlus@sandoz.com by www.ccl.net (8.8.3/950822.1) id TAA05332; Mon, 29 Sep 1997 19:07:43 -0400 (EDT) From: Received: by gatekeeper.sandoz.att.nl; id AAA10017; Tue, 30 Sep 1997 00:07:44 +0100 (MET) X400-Originator: Steve.Bowlus@sandoz.com X400-Recipients: CHEMISTRY@www.ccl.net X400-MTS-Identifier: [/PRMD=SANDOZ/ADMD=400NET/C=CH/;0034700006889867000002] X400-Content-Type: P2-1988 (22) Message-ID: <0034700006889867000002*@MHS> To: Subject: Presentation graphics Date: Tue, 30 Sep 1997 00:09:27 +0100 I'm looking for a converter program which will take a screen capture image (e.g. an RGB file from the SGI snapshot utility, or a postscript file generated from it) and generate a high quality postscript file. By high quality, I mean with the jaggies removed from letters and edges of smooth curves, and some color/ pattern dithering for shaded surfaces, etc. I know I can generate high quality images from molscript and/or Raster3D. I wish, however, specifically to process screen images (grabbed at screen resolution) and upgrade them to printer resolution. I'll summarize if I am not the only person who doesn't know how to do this. sb =========================================================================== Stephen B. Bowlus, Ph.D. Computer-Aided Molecular Design Principal Scientist Novartis Crop Protection, Inc. e-mail: Steve.Bowlus@cp.novartis.com Palo Alto Research Center Phone: + 1 650 354 3904 975 California Ave. Fax: + 1 650 857 1125 Palo Alto, CA 94304 =========================================================================== From chmigorn@leonis.nus.sg Mon Sep 29 22:27:28 1997 Received: from sable.nus.sg for chmigorn@leonis.nus.sg by www.ccl.net (8.8.3/950822.1) id VAA06175; Mon, 29 Sep 1997 21:52:01 -0400 (EDT) From: Received: from leonis.nus.sg (root@leonis.nus.sg [137.132.1.18]) by sable.nus.sg (8.8.4/8.6.9) with ESMTP id JAA17753 for ; Tue, 30 Sep 1997 09:51:47 +0800 (SST) Received: from chmigorn.nus.edu.sg (s50171.pc.nus.sg [137.132.32.171]) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) with SMTP id JAA09548 for ; Tue, 30 Sep 1997 09:51:43 +0800 Message-Id: <3.0.2.32.19970930095020.00799430@leonis.nus.sg> X-Sender: chmigorn@leonis.nus.sg X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.2 (32) Date: Tue, 30 Sep 1997 09:50:20 +0800 To: chemistry@www.ccl.net Subject: Stuttgart ECP basis Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Netters, can someone kindly tell me how to convert Stuttgart ECP basis set format to standard G94 format. I remember the point being mentioned before, but I did not keep a record of that communication. Many thanks! Dr I.Novak, Dept.of Chemistry, NUS, Singapore 119260 chmigorn@nus.sg From roth@organik.uni-erlangen.de Wed Oct 1 11:27:53 1997 Received: from faui45.informatik.uni-erlangen.de for roth@organik.uni-erlangen.de by www.ccl.net (8.8.3/950822.1) id KAA16326; Wed, 1 Oct 1997 10:52:27 -0400 (EDT) Received: from derioc1.organik.uni-erlangen.de (derioc1.organik.uni-erlangen.de [131.188.128.1]) by faui45.informatik.uni-erlangen.de (8.8.6/8.0.106-FAU) with ESMTP id QAA11191 for ; Wed, 1 Oct 1997 16:52:24 +0200 (MET DST) Received: (from roth@localhost) by organik.uni-erlangen.de id QAA01615 (8.8.7/7.4f-FAU); for chemistry@www.ccl.net; Wed, 1 Oct 1997 16:52:14 +0200 (GMT-2:00) From: Henryette Roth Message-Id: <199710011452.QAA01615@derioc1.organik.uni-erlangen.de> Subject: Survey: Publishing in Chemistry To: chemistry@www.ccl.net Date: Wed, 1 Oct 1997 16:52:12 +0200 (MET) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit This messages was cross-posted Dear colleague! Scientific publishing is changing in a world that is dominated by the Internet. As a part of my PhD-thesis I am studying the influence of electronic media on publishing in chemistry. I would be very grateful, if you would take time to fill in my survey, which I am using to gain an understanding of current trends dealing with scientific publishing. On average to read and complete the form will take you 15 minutes. Feel free to tell a colleague about this survey as well. The survey is accessible via World Wide Web at: No record will be made of your identity. Your specific answers will not be shared with other organizations. You will not be put on any mailing lists or offered any products. Thank you for your interest in this survey. Your participation is greatly appreciated. All the best, Henryette Roth ******************************************************************************** * Henryette Roth * * * Computer Chemie Centrum * All opinions expressed by this user ** Inst. f. Org. Chemie I * are well-reasoned and insightful. ** Universitaet Erlangen * Needless to say, they are not those ** Naegelsbachstr. 25 * of his advisor or university. * * 91052 Erlangen * * ******************************************************************************** * roth@organik.uni-erlangen.de ********************************************************************************* From rn11@phy.cam.ac.uk Wed Oct 1 12:27:53 1997 Received: from tcm25.phy.cam.ac.uk for rn11@phy.cam.ac.uk by www.ccl.net (8.8.3/950822.1) id LAA16929; Wed, 1 Oct 1997 11:59:55 -0400 (EDT) Received: from localhost by tcm25.phy.cam.ac.uk with smtp (Smail3.1.28.1 #8) id m0xGR3F-0014XHC; Wed, 1 Oct 97 16:51 BST Date: Wed, 1 Oct 1997 16:50:58 +0100 (BST) From: Richard Needs To: chemistry@www.ccl.net Subject: Gaussian-95 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am using Gaussian-95 for atomic CI calculations, with the eventual aim of constructing pseudopotentials. Could somebody kindly explain the following to me: What is the precise definition of the "valence charge density" given by such a CI calculation? Dr Richard Needs, Department of Physics, University of Cambridge, UK, rn11@phy.cam.ac.uk From hinsen@lmspc1.ibs.fr Wed Oct 1 13:27:52 1997 Received: from ibs.ibs.fr for hinsen@lmspc1.ibs.fr by www.ccl.net (8.8.3/950822.1) id MAA18970; Wed, 1 Oct 1997 12:47:38 -0400 (EDT) Received: from lmspc1.ibs.fr (hinsen@lmspc1.ibs.fr [192.134.36.141]) by ibs.ibs.fr (8.6.12/8.6.12) with ESMTP id SAA24687 for ; Wed, 1 Oct 1997 18:47:52 +0100 Received: (from hinsen@localhost) by lmspc1.ibs.fr (8.8.5/8.8.5) id SAA21738; Wed, 1 Oct 1997 18:46:33 +0200 Date: Wed, 1 Oct 1997 18:46:33 +0200 Message-Id: <199710011646.SAA21738@lmspc1.ibs.fr> From: Konrad Hinsen To: chemistry@www.ccl.net Subject: Update: The Molecular Modeling Toolkit, version 1.1b1 Update: The Molecular Modeling Toolkit, version 1.1b1 ===================================================== The Molecular Modelling Toolkit (MMTK) is a program library for molecular modelling applications. Its aim is to provide researchers, especially those working on the development of new modelling methods, with a code basis that can be easily extended and modified to deal with standard and non-standard problems in molecular modelling. MMTK is free software. The new release 1.1b1, adds new features and improvements. Some highlights: - More visualization options for VRML. - More flexibility for trajectories, e.g. trajectories for subsystems. - Trajectories in DCD format (CHARMM/Xplor) can be read. - Molecular surface calculations. - Improved protein handling (more flexible construction and analysis) For details and for downloading, check the MMTK home page: http://starship.skyport.net/crew/hinsen/mmtk.html -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen@ibs.ibs.fr Laboratoire de Dynamique Moleculaire | Tel.: +33-4.76.88.99.28 Institut de Biologie Structurale | Fax: +33-4.76.88.54.94 41, av. des Martyrs | Deutsch/Esperanto/English/ 38027 Grenoble Cedex 1, France | Nederlands/Francais ------------------------------------------------------------------------------- From rkrocha@dedalus.lcc.ufmg.br Wed Oct 1 15:27:53 1997 Received: from dedalus.lcc.ufmg.br for rkrocha@dedalus.lcc.ufmg.br by www.ccl.net (8.8.3/950822.1) id OAA19575; Wed, 1 Oct 1997 14:28:55 -0400 (EDT) Received: from localhost by dedalus.lcc.ufmg.br (AIX 3.2/UCB 5.64/4.03) id AA39092; Wed, 1 Oct 1997 15:30:58 -0300 Organization: Universidade Federal de Minas Gerais - LCC - Brasil Date: Wed, 1 Oct 1997 15:30:58 -0300 (BSC) From: ramon kleber da rocha To: Computational Chemistry Mailing List Subject: Parameters for sulfones, sulfoxides and allyl groups. Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Does anybody knows some references about parameters for sulfones, sulfoxides and allyl groups for Amber forcefield. Thanks in advance. ____________________________________________________________________________ Ramon Kleber da Rocha VOICE +55-31-499-5765 e-mail rkrocha@dedalus.lcc.ufmg.br FAX +55-31-499-5700 Laboratorio de Espectroscopia e Modelagem Molecular Nucleo de Estudos em Quimica Medicinal - NEQUIM Departamento de Quimica - Instituto de Ciencias Exatas Universidade Federal de Minas Gerais Av. Presidente Antonio Carlos, 6627 Campus Pampulha CEP 31-270-901 - Belo Horizonte - Minas Gerais - Brasil ____________________________________________________________________________ From campagne@incm.u-nancy.fr Wed Oct 1 16:27:54 1997 Received: from brown.incm.u-nancy.fr for campagne@incm.u-nancy.fr by www.ccl.net (8.8.3/950822.1) id QAA20046; Wed, 1 Oct 1997 16:12:34 -0400 (EDT) Received: from yellow.incm.u-nancy.fr by brown.incm.u-nancy.fr via ESMTP (940816.SGI.8.6.9/940406.SGI.AUTO) for <@brown.incm.u-nancy.fr:chemistry@www.ccl.net> id WAA18500; Wed, 1 Oct 1997 22:14:06 +0100 Received: from incm.u-nancy.fr (localhost [127.0.0.1]) by yellow.incm.u-nancy.fr (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id WAA01582 for ; Wed, 1 Oct 1997 22:14:04 +0100 Sender: campagne@incm.u-nancy.fr Message-ID: <3432BD1C.920FACE6@incm.u-nancy.fr> Date: Wed, 01 Oct 1997 22:14:04 +0100 From: Fabien Campagne Organization: Lab. Chimie theorique Nancy X-Mailer: Mozilla 4.03 [en] (X11; I; IRIX64 6.2 IP28) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: CCL: CCS standardization and reuse Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all, Those of you interested in Computational Chemistry Software (CCS) development, possibly followed the OO discussion that occurred on CCL last summer. Advantages of object-oriented programming methods, compared to traditional fortran programming style were discussed. At some point of the discussion, I proposed to create and maintain a resource that would help people interested in CCS development, find information about methods useful to achieve maximum software reuse. i.e. how could you design and propose interfaces to your code so that others won't need to spend weeks understanding all the details, before they can use it (safely!). More details are available from the original post. This resource is now available and provides: - a discussion area focused on the design of reusable CCS components (computational chemistry algorithms, tools), - background information and pointers about useful design and programming techniques (including mixed programming portable solutions), - a repository of well designed Object Oriented public interfaces to common CCS algorithm/method implementations, - proposals for APIs (Application programming Interface) around aspects of CCS that are common to many implementations: molecular information storage, optimization algorithms. and more. The resource is freely available through the WWW in the hope it will help promote design and reuse ideas around the CCS development community. http://www.lctn.u-nancy.fr/design/ Feel free to contribute. -- Fabien Campagne -- campagne@incm.u-nancy.fr | Lab. de Chimie Theorique phone: +33 (0)3 83 91 20 00 extension 3236 | Nancy, France. http://www.lctn.u-nancy.fr/viseur/FC.html From seabra@NPD.UFPE.BR Wed Oct 1 18:27:54 1997 Received: from NPD1.NPD.UFPE.BR for seabra@NPD.UFPE.BR by www.ccl.net (8.8.3/950822.1) id SAA21390; Wed, 1 Oct 1997 18:25:13 -0400 (EDT) Received: from danon (danon.dqf.ufpe.br) by NPD.UFPE.BR (PMDF V5.1-4 #20469) with ESMTP id <01IOAY1279A8000RHL@NPD.UFPE.BR> for chemistry@www.ccl.net; Wed, 1 Oct 1997 19:24:37 GMT-3 Date: Wed, 01 Oct 1997 19:34:22 -0300 From: Gustavo de Miranda Seabra Subject: Ab-Initio potentials To: Computational Chemistry Letters Message-id: <3432CFEE.3911FE7C@npd.ufpe.br> MIME-version: 1.0 X-Mailer: Mozilla 4.0 [en] (WinNT; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Priority: 3 (Normal) Dear All, I would appreciate very much if someone could indicate me any references about using ab-inito calculations to parametrize interatomic pair potentials. Thanks in advance. -- ----------------------------------------------------------------------------------- Gustavo de Miranda Seabra MSc Student in Chemistry E-Mail: seabra@npd.ufpe.br Universidade Federal de Pernambuco - Recife - Pernambuco - Brazil -----------------------------------------------------------------------------------