From ccl@www.ccl.net Wed Mar 26 03:37:41 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id DAA11279; Wed, 26 Mar 1997 03:26:00 -0500 (EST) Received: from romeo.ic.ac.uk for h.rzepa@ic.ac.uk by bedrock.ccl.net (8.8.3/950822.1) id DAA02721; Wed, 26 Mar 1997 03:25:55 -0500 (EST) Received: from judy.ic.ac.uk [155.198.5.5] by romeo.ic.ac.uk with esmtp (Exim 0.57 #1) id 0w9o1p-0001af-00; Wed, 26 Mar 1997 08:25:53 +0000 Received: from cscmgb.cc.ic.ac.uk (sg1.cc.ic.ac.uk [155.198.63.8]) by judy.ic.ac.uk (8.7.5/8.7.5) with SMTP id IAA27648 for ; Wed, 26 Mar 1997 08:25:24 GMT Received: from [155.198.224.86] by cscmgb.cc.ic.ac.uk (940816.SGI.8.6.9/4.0) id IAA16256; Wed, 26 Mar 1997 08:25:23 GMT Date: Wed, 26 Mar 1997 08:25:23 GMT X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@ccl.net From: "Rzepa, Henry" Subject: ANNOUNCE: ECTOC-3 on Organometallic Chemistry An Electronic conference for discussing recent developments in Organometallic Chemistry Chemistry will be held during 30 June - 31 July 1997 on the Global Internet using the World-Wide Web and electronic mail as the delivery mechanisms. Scientific organisation will be under the auspices of the Royal Society of Chemistry. ECTOC-3 will continue the innovative style introduced with ECTOC-1 and ECTOC-2 (ECHET96) conferences in offering a low cost and near-instant mechanism for discussing chemistry, with features such as full colour structure diagrams, editable structures and reaction schemes, rotatable 3D molecular images, index searches of conference proceedings, contributed discussions by participants, up to date access statistics for articles, photographs submitted by participants and other novel features. The conference will take the form of keynote articles, contributed articles and posters and discussions on all aspects of organometallic chemistry, including synthetic and modelling areas. As with ECTOC-1 and ECHET96, we hope to publish a CD-ROM of the conference proceedings, comprising those accepted articles and posters whose authors have agreed to their inclusion. The deadline for submission of abstracts of articles or posters is Friday, April 25, 1997. For further information, including the submission process for abstracts, connect to http://www.ch.ic.ac.uk/ectoc/ectoc-3/ Or send a message to majordomo@ic.ac.uk with the single line message info ectoc-3 Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. URL: http://www.ch.ic.ac.uk/rzepa/ From wipff@chimie.u-strasbg.fr Wed Mar 26 04:31:53 1997 Received: from chimie.u-strasbg.fr for wipff@chimie.u-strasbg.fr by www.ccl.net (8.8.3/950822.1) id DAA11373; Wed, 26 Mar 1997 03:37:21 -0500 (EST) Received: from [130.79.34.112] (macboss.u-strasbg.fr [130.79.34.112]) by chimie.u-strasbg.fr (8.8.5/8.8.5) with SMTP id IAA21768 for ; Wed, 26 Mar 1997 08:36:56 GMT Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Mailer: Eudora F1.5.4 Date: Wed, 26 Mar 1997 10:47:26 +0200 To: chemistry@www.ccl.net From: wipff@chimie.u-strasbg.fr (Georges WIPFF) Subject: post-doctoral position Post-doct wanted . I am presently looking for an EEC candidate interested to work in my group at the Universite Louis Pasteur, Strasbourg, either as a PhD student (for 2-3 years) or as post-doct (for 1- 2 years). Theme of research: "Computer modeling and simulations on ion complexation and extraction by ionophores, with a particular focus on heavy metal ions". Liquid-liquid extraction and interfaces. Methods: quantum mechanical studies on model systems "in the gas phase" + MD simulations on complex systems in solution. Financial support: this will be supported by an EEC grant for 2 years (Ph-D) or 2 years (post-doct), following the EEC rules and requirements. In particular, candidates must be from one of the 12 EEC countries (excluding France), without having stayed previously in France for more than 18 months. Timing: applications have to be sent by June - July to Bruxels. Planed starting date for the stage: January 1998. Applications: send application letter + CV + 2 recommendations to Prof. Wipff , Institut de Chimie, Strasbourg FAX 03 88 41 61 04 E-mail : wipff@crypt.u-strasbg.fr Prof. G. Wipff Laboratoire MSM Institut de Chimie 4, rue B. Pascal 67 000 Strasbourg FRANCE Tel (33) 03 88 41 60 71 FAX (33) 03 88 41 61 04 From thomas@iris.chem.uni-potsdam.de Wed Mar 26 15:32:00 1997 Received: from IRIS.chem.uni-potsdam.de for thomas@iris.chem.uni-potsdam.de by www.ccl.net (8.8.3/950822.1) id OAA15826; Wed, 26 Mar 1997 14:33:09 -0500 (EST) Received: from ines.chem.uni-potsdam.de by IRIS.chem.uni-potsdam.de via ESMTP (940816.SGI.8.6.9/920502.SGI.AUTO) for id UAA24883; Wed, 26 Mar 1997 20:32:29 +0100 Message-ID: <33397A51.25A1@iris.chem.uni-potsdam.de> Date: Wed, 26 Mar 1997 20:34:41 +0100 From: "St. Thomas" Reply-To: thomas@iris.chem.uni-potsdam.de Organization: University Potsdam / Germany X-Mailer: Mozilla 4.0b2 (Win95; I) MIME-Version: 1.0 To: ccl-liste Subject: unsubscribe X-Priority: 3 (Normal) Content-Type: multipart/mixed; boundary="----------27BF28176E230" This is a multi-part message in MIME format. ------------27BF28176E230 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=iso-8859-2 unsubscribe ------------27BF28176E230 Content-Transfer-Encoding: 7bit Content-Description: Card for Steffen Thomas Content-Disposition: attachment; filename="nsmailHH.TMP" Content-Type: text/x-vcard; charset=iso-8859-2; name="nsmailHH.TMP" BEGIN:VCARD FN:Steffen Thomas N:Thomas;Steffen ORG:University Potsdam ADR:;;Am Neuen Palais 10;Potsdam;D;14469 EMAIL;INTERNET:thomas@iris.chem.uni-potsdam.de TITLE:Scientist TEL;WORK:0331 977 1714 TEL;FAX:0331 977 1776 TEL;HOME:03923 783203 NOTE:http://www.chem.uni-potsdam.de/~thomas/ X-MOZILLA-HTML:F END:VCARD ------------27BF28176E230-- From ccluser@chu.chem.nthu.edu.tw Wed Mar 26 22:32:02 1997 Received: from chu.chem.nthu.edu.tw for ccluser@chu.chem.nthu.edu.tw by www.ccl.net (8.8.3/950822.1) id VAA19040; Wed, 26 Mar 1997 21:55:51 -0500 (EST) From: Received: by chu.chem.nthu.edu.tw (AIX 3.2/UCB 5.64/4.03) id AA18249; Thu, 27 Mar 1997 10:51:22 +0800 Message-Id: <9703270251.AA18249@chu.chem.nthu.edu.tw> Subject: H2 dissociation by UHF and DFT in G94? To: chemistry@www.ccl.net Date: Thu, 27 Mar 97 10:51:21 TAIST X-Mailer: ELM [version 2.4dev PL17] Dear CCL members, I tried to get energies of h2 (H atoms are seperated by 2 and 10 angstrom) by UHF/6-31g**, b3lyp/6-31g** and svwn/6-31g**, and all are set in singlet state, then I got energies as following, 2 angstrom, UHf/6-31g** -0.9167408 b3lyp/6-31g** -0.9959347 svwn/6-31g** -0.9167408 10 angstrom, UHf/6-31g** -0.7241629 b3lyp/6-31g** -0.8923662 svwn/6-31g** -0.4588643 I am so surprising at these results, does it mean these three methods can't describe the PES of h2 dissociation exactly? and we can't calculate TS involving H2 formation or dissociation? -- ===================================================================== Chiu-Ling Lin | E-mail: lin@chu.chem.nthu.edu.tw Department of chemistry | National Tsing Hua University | Phone: 886-35-721634 Hsinchu, Taiwan 30043 | Fax: 886-35-711082 =====================================================================