From ccl@www.ccl.net Mon Jan 27 09:28:43 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id IAA11736; Mon, 27 Jan 1997 08:36:47 -0500 (EST) Received: from faui45.informatik.uni-erlangen.de for model97@organik.uni-erlangen.de by bedrock.ccl.net (8.8.3/950822.1) id IAA09328; Mon, 27 Jan 1997 08:36:45 -0500 (EST) Received: from derioc1.organik.uni-erlangen.de (derioc1.organik.uni-erlangen.de [131.188.128.1]) by uni-erlangen.de with SMTP id OAA08691 (8.7.6/7.5c-FAU); Mon, 27 Jan 1997 14:34:24 +0100 (MET) Received: from indigo11.organik.uni-erlangen.de (indigo11.organik.uni-erlangen.de [131.188.128.69]) by organik.uni-erlangen.de with SMTP id OAA10616 (8.6.12/7.4f-FAU);; Mon, 27 Jan 1997 14:33:54 +0100 Date: Mon, 27 Jan 1997 14:33:53 +0100 (MET) From: "Modelling '97" To: chem-com@mailbase.ac.uk, chem-mod@mailbase.ac.uk, chemistry@ccl.net, ipmdg-l@venus.co.uk, watoc@ic.ac.uk cc: "Modelling '97" Subject: Modelling '97 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Model(l)ing '97 Model(l)ing '97 is the annual international meeting of the MGMS, which is being organised in cooperation with WATOC for the first time. The meeting will take place from Tuesday, September 2nd to Friday September 5th 1997 at the Institut fuer Organische Chemie and the Computer-Chemie-Centrum of the Universitaet Erlangen-Nuernberg in Erlangen, Germany. All lectures except for those on Wednesday, September 3rd are by invitation. Wednesday's sessions have been reserved for submitted lectures by young scientists (postdocs or non-tenured academic staff), who are invited to submit their contributions as outlined below. Two parallel sessions will emphasise biological/ pharmaceutical methods and applications (Session A) and calculational methodology and non-biological applications (Session B). Conference fees are as follows: MGMS or WATOC members non-members Normal particpant: before 1.6.97 DM 400.- DM 500.- after 1.6.97 DM 550.- DM 650.- Student participants: before 1.6.97 DM 200.- DM 250.- after 1.6.97 DM 275.- DM 325.- Program and registration details are available from: Dr. T. Clark Model(l)ing '97 Computer-Chemie-Centrum Naegelsbachstraae 25 D-91052 Erlangen Germany Email: model97@organik.uni-erlangen.de FAX: +49-(0)9131-856565 URL: http://www.organik.uni-erlangen.de/model97/ From ccl@www.ccl.net Mon Jan 27 10:24:05 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id JAA12101; Mon, 27 Jan 1997 09:21:05 -0500 (EST) Received: from shiva.jussieu.fr for picard@ext.jussieu.fr by bedrock.ccl.net (8.8.3/950822.1) id JAA10642; Mon, 27 Jan 1997 09:21:01 -0500 (EST) Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.8.5/jtpda-5.2) with ESMTP id PAA14465 for ; Mon, 27 Jan 1997 15:20:40 +0100 (MET) Received: from [134.157.11.19] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Mon, 27 Jan 1997 15:20:37 +0100 Date: Mon, 27 Jan 1997 15:20:37 +0100 X-Sender: picard@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: picard@ext.jussieu.fr (G.S. PICARD) Subject: MolDraw The MolDraw from the University of Paris: Molecular Graphics for the Macintosh by Jean-Michel CENSE Tetrahedron Computer Methodology, 2, 65-71, 1989 has a web page : http://www.enscp.jussieu.fr/labos/MAC/cense/mld.html Gerard S. PICARD , Directeur de Recherche au C.N.R.S., LABORATOIRE D'ELECTROCHIMIE ET DE CHIMIE ANALYTIQUE, Unite de Recherche associee au C.N.R.S. no 216, Equipe : "REACTIVITE EN MILIEUX IONIQUES LIQUIDES" 11 rue Pierre et Marie Curie - 75231 Paris cedex 05 - FRANCE. Tel : (33) 1.43.54.53.84. Fax : (33) 1.44.27.67.50. WWW Home Page : http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/ (serveur W3 experimental). From euresco@esf.org Mon Jan 27 12:26:09 1997 Received: from esf2.esf.org for euresco@esf.org by www.ccl.net (8.8.3/950822.1) id LAA13542; Mon, 27 Jan 1997 11:48:45 -0500 (EST) Received: from esf2.esf.org by esf2.esf.org (NTMail 3.02.10) with ESMTP id ia105490 for ; Mon, 27 Jan 1997 17:47:55 +0100 Received: by Val.esf.org with Microsoft Mail id <01BC0C7A.36BF9580@Val.esf.org>; Mon, 27 Jan 1997 17:47:50 +-100 Message-ID: <01BC0C7A.36BF9580@Val.esf.org> From: "EURESCO (Valerie Allspach)" To: "'chemistry@www.ccl.net'" Subject: Announcement of Euroconference on Fullerenes 97 Date: Mon, 27 Jan 1997 17:47:38 +-100 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Sir/Madam, Upon the recommendation of Professor Fowler, please find enclosed = further details on the event which he is organising and which may be of = particular relevance to your subscribers.=20 I would very much appreciate if you could disseminate it through your = e-mail list. This conference is part of the 1997 Programme of European = Research Conferences. Further information on the programme - and on the = conference below - can be obtained on our www server or by writing to = our office (addresses at the bottom of the ad). Thank you very much for your co-operation Yours sincerely, Val=E9rie Allspach EURESCO Publicity Officer *************************************************************************= ********************************** EUROPEAN RESEARCH CONFERENCE on CHEMISTRY AND PHYSICS OF MULTIFUNCTIONAL MATERIALS : FULLERENES IN CONTEXT Espinho, Portugal, 6-11 September = 1997 Chairman: P.W. Fowler (Exeter) Vice-Chairman: F. Zerbetto ( Bologna) SPEAKERS WILL PROVISIONALLY INCLUDE: W. Andreoni (Zurich), F. Kajzar (Gif sur Yvette), K. Prassides (Sussex), = P. Bernier (Montpellier),=20 H. Kroto (Sussex), M. Prato (Trieste), E. Campbell (Berlin), H. Kuzmany = (Vienna), P. Rudolf (Namur), T. Ebbesen (Strasbourg), D. Leigh (Manchester), J.F. = Stoddart (Birmingham),=20 J. Fischer (Pennsylvania), F. Negri (Bologna), R. Taylor (Sussex), A. = Hirsch (Erlangen), G. Orlandi (Bologna), F. Wudl (Santa Barbara) SCOPE OF THE CONFERENCE The aim of this conference is to build a bridge between chemists and = physicists working in the recently established field of fullerene = research and interested scientists in the more traditional disciplines = of organic chemistry, supramolecular chemistry, polymer science and = materials science. Speakers from across the whole range of disciplines = will survey chemical, physical, spectroscopic and theoretical aspects of = their latest research and will assess the potential of fullerenes, tubes = and related structures as building blocks for chemical = functionalisation, supramolecular assembly, materials applications and = devices. The conference is open to researchers world-wide, whether from industry = or academia. Participation will be limited to 100. The emphasis will be = on discussion about new developments. A poster session will also take = place. The Registration Fee covers full board and lodging. Grants will = be available for younger scientists, in particular those from less = favoured regions in Europe. Deadline for applications: 30 April 1997 For information & application forms, contact the Head of the EURESCO = Unit: Dr. Josip Hendekovic, European Science Foundation, 1 quai = Lezay-Marn=E9sia, 67080 Strasbourg Cedex, France. Tel.+33 3 88 76 71 35 = Fax.+33 3 88 36 69 87 E-mail: euresco@esf.org on-line information and application on WWW at: = http://www.esf.org/euresco *************************************************************************= *********************** From soriano+@pitt.edu Mon Jan 27 13:19:15 1997 Received: from post-ofc04.srv.cis.pitt.edu for soriano+@pitt.edu by www.ccl.net (8.8.3/950822.1) id MAA14152; Mon, 27 Jan 1997 12:46:23 -0500 (EST) Received: from unixs2.cis.pitt.edu (soriano@unixs2.cis.pitt.edu [136.142.185.53]) by post-ofc04.srv.cis.pitt.edu with SMTP (8.8.4/cispo-2.0.1.7) ID ; Mon, 27 Jan 1997 12:05:35 -0500 (EST) Date: Mon, 27 Jan 1997 12:05:32 -0500 (EST) From: David Soriano X-Sender: soriano@unixs2.cis.pitt.edu To: Zhou Feng cc: jkl@ccl.net, chemistry@www.ccl.net Subject: Re: CCL:Re: CCL:Please, more teaching... In-Reply-To: <9701271657.AA20789@enzyme.bim.anl.gov> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Zhou! Thank you for the information and I will include it in the Web page. I also hope that your group will submit some of your work to the new Internet journal that I have mentioned. Thank you, Dave Soriano From ccl@www.ccl.net Mon Jan 27 23:19:16 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id WAA18234; Mon, 27 Jan 1997 22:24:55 -0500 (EST) Received: from uniwa.uwa.edu.au for mw@crystal.uwa.edu.au by bedrock.ccl.net (8.8.3/950822.1) id WAA02517; Mon, 27 Jan 1997 22:24:53 -0500 (EST) Received: from graf.crystal.uwa.edu.au (graf.crystal.uwa.edu.au [130.95.232.1]) by uniwa.uwa.edu.au (8.8.3/8.8.0) with SMTP id LAA09030 for ; Tue, 28 Jan 1997 11:24:51 +0800 Received: from pack.crystal.uwa.edu.au by graf.crystal.uwa.edu.au with SMTP (5.61+IDA+MU) id AA23677; Tue, 28 Jan 1997 13:55:30 +0800 From: mw@crystal.uwa.edu.au (Magda Wajrak) Message-Id: <9701280323.AA02723@pack.crystal.uwa.edu.au> Subject: Mulliken Populations? To: CHEMISTRY@ccl.net Date: Tue, 28 Jan 97 11:23:29 WST Mailer: Elm [revision: 70.85] Dear Computer Chemists, I have a question regarding Mulliken Populations, I appologise if this is an obvious question, but I haven't got much experience with mulliken populations, so I am not sure what is going on. How reliable are Mulliken Populations? The reason I ask is because, recently I ran two exactly the same jobs one using G94 and another using Cadpac and when I checked the charge distribution it was completely different. The final geometry and energies were the same, so I am confused. Also sometimes when I ran a job (water+metal) using G94 I get very strange charge distribution and other times it is as expected. Thank you for your time. Magda Wajrak (email: mw@crystal.uwa.edu.au)