Return-Path: Message-Id: Date: Tue, 16 Mar 2004 10:48:40 -0500 To: chemistry{at}ccl.net From: Jonathan Brecher Subject: CCL: Beta testers welcomed for CS ChemOffice It's been a while since I've posted something like this here. I don't know how much year-to-year turnover there is on this list, but I guess it doesn't hurt even as a reminder to the people who've seen it before: CambridgeSoft is always looking for good beta testers. The benefits of testing include: o Getting a look at the new features before anyone else. o The pleasure of finding unususpected bugs. o Helping us deliver the highest-possible quality product. o Influencing our future direction of development through your suggestions. For our next ChemOffice release we are giving priority to Chem3D and we are especially interested in anyone who wants to beta test Chem3D. That probably includes a lot of people on the CCL list, which tends to be fairly 3D-centric in general. Of course, we'd welcome testers interested ChemDraw or ChemFinder or any of our other products as well, whether or not you're interested in Chem3D. If you are interested in beta testing new versions of our software, please see the following web site for more details, and then fill out the formlisted there: http://www.cambridgesoft.com/about/betatesting.cfm Jonathan Brecher CambridgeSoft Corporation jsb{at}cambridgesoft.com (on behalf of the good folks at beta{at}cambridgesoft.com) From chemistry-request@ccl.net Tue Mar 16 10:13:38 2004 Received: from web1.ulb.ac.be (crecherche.ulb.ac.be [164.15.59.200]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2GFDajs027114 for ; Tue, 16 Mar 2004 10:13:37 -0500 Received: from wwwdev.ulb.ac.be (resu1 [164.15.59.200]) by web1.ulb.ac.be (8.8.8/3.17.1.ap (resu)) id QAA03535; Tue, 16 Mar 2004 16:15:58 +0100 (MET) for chemistry/at/ccl.net Date: Tue, 16 Mar 2004 16:15:58 +0100 (MET) Message-Id: <200403161515.QAA03535/at/web1.ulb.ac.be> From: Goedele Roos To: chemistry/at/ccl.net X-sender-IP: 134.184.24.95 Subject: polarizability problems X-Mailer: Webmail ULB v2.1 X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear all, Calculating the polarizability for a perfect tetrahedral dianion, gives for the three diagonal elements of the polarizability tensor: α(XX)=α(YY)=α(ZZ). But, when I calculate the polarizability of the mono-anion (of the same system) on the optimized geometry of the dianion (thus on the perfect tetrahedral geometry), the polarizabilitytensor gives α(XX)=α(YY), but the α(ZZ) component is different. Has anyone also had this problems? Whatn can I do to solve them? Can anyone give me some advise? Thanks in advance for your help, Sincerely Yours, Goedele Roos Drs. Goedele Roos Dienst Algemene Chemie (ALGC) Vrije Universiteit Brussel (VUB) Pleinlaan 2 B-1050 Brussels Tel: 0032-2-629 35 16 Fax: 0032-2-629 33 17 From chemistry-request@ccl.net Tue Mar 16 13:39:18 2004 Received: from mx5.informatik.uni-tuebingen.de (mx5.Informatik.Uni-Tuebingen.De [134.2.12.32]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2GIdHjs002838 for ; Tue, 16 Mar 2004 13:39:18 -0500 Received: from localhost (loopback [127.0.0.1]) by mx5.informatik.uni-tuebingen.de (Postfix) with ESMTP id A00DF122; Tue, 16 Mar 2004 19:41:39 +0100 (NFT) Received: from mx5.informatik.uni-tuebingen.de ([127.0.0.1]) by localhost (mx5 [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 44638-04; Tue, 16 Mar 2004 19:41:38 +0100 (NFT) Received: from mel (mel.informatik.uni-tuebingen.de [134.2.13.156]) by mx5.informatik.uni-tuebingen.de (Postfix) with ESMTP id D9DDE120; Tue, 16 Mar 2004 19:41:37 +0100 (NFT) Date: Tue, 16 Mar 2004 19:41:37 +0100 (MET) From: Joerg Wegner To: chemistry^at^ccl.net Cc: wegnerj^at^informatik.uni-tuebingen.de Subject: CCL: Software announcement - New JOELib release Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: by amavisd-new (McAfee AntiVirus) at informatik.uni-tuebingen.de X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CCL members, a new JOELib release is available: http://joelib.sf.net This release includes full CML2 support including also namespace, stereochemistry AND descriptors. Please have a look at the included ChangeLog.txt for details. Kind regards, Joerg K. Wegner Dipl. Chem. Joerg K. Wegner Center of Bioinformatics Tuebingen (ZBIT) Department of Computer Architecture Univ. Tuebingen, Sand 1, D-72076 Tuebingen, Germany Phone: (+49/0) 7071 29 78970 Fax: (+49/0) 7071 29 5091 E-Mail: mailto:wegnerj^at^informatik.uni-tuebingen.de WWW: http://www-ra.informatik.uni-tuebingen.de -- Never mistake motion for action. (E. Hemingway) Never mistake action for meaningful action. (Hugo Kubinyi,2004)