From chemistry-request@ccl.net Wed Sep 8 18:14:46 2004 Received: from web21205.mail.yahoo.com (web21205.mail.yahoo.com [216.136.131.248]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i88NEiD6019397 for >ccl.net>; Wed, 8 Sep 2004 18:14:45 -0500 Message-ID: <20040908232414.2069.qmail<>web21205.mail.yahoo.com> Received: from [129.109.59.107] by web21205.mail.yahoo.com via HTTP; Wed, 08 Sep 2004 16:24:14 PDT Date: Wed, 8 Sep 2004 16:24:14 -0700 (PDT) From: IEJMD >yahoo.com> Subject: Call for Papers - IEJMD special issue dedicated to Professor Danail Bonchev To: CCL >ccl.net> MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Spam-Status: No, hits=0.0 required=7.5 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 Internet Electronic Journal of Molecular Design (IEJMD) ISSN 1538-6414 Publisher: BioChem Press http://www.biochempress.com Special Issue - dedicated to Professor Danail Bonchev on the occasion of the 65th birtday You are cordially invited to contribute a paper to the special issue of the Internet Electronic Journal of Molecular Design, http://www.biochempress.com, dedicated to Professor Danail Bonchev. The topic of the paper can be any original contribution regarding computer-assisted molecular design applications in chemistry, biochemistry, biology, chemical and pharmaceutical industry, including: - Computer-aided organic synthesis - Chemical structure and reactivity investigated with molecular mechanics, quantum chemistry, and molecular dynamics methods - Definition, calculation and evaluation of novel structural descriptors - Chemical database searching, clustering, similarity and diversity measure - Prediction of physico-chemical properties with Quantitative Structure-Property Relationships (QSPR) - Quantitative Structure-Activity Relationships (QSPR) models for biological activity, toxicity, mutagenicity, and carcinogenicity - Prediction of chromatographic retention parameters and design of stationary phases for chromatography - Modeling of bioorganic compounds, such as proteins, enzymes, and nucleic acids - New algorithms for modeling chemical and biochemical phenomena, such as global optimization methods, simulated annealing, neural networks, genetic algorithms, ant colony algorithm - Design of special materials, catalysts, high energy compounds, polymers, molecular machines If you have any questions regarding this special issue, please contact me by E-mail at: iejmd<>yahoo.com To prepare a paper, please download the Word template iejmd_template.doc frm the IEJMD Web site: http://www.biochempress.com/iejmd_ia.html, and follow the instructions from this file. The most convenient way to prepare your paper is to type or paste the manuscript into the iejmd_template.doc Word template. If you decide to contribute a paper, please note the deadline: Manuscript submitted by Email to iejmd<>yahoo.com : Ocotober 30th, 2004 If you want to contribute a paper, but need more time for the submission, send an E-mail with an estimated time of submission. Best regards, John Paul T. Smith Assistant Editor Internet Electronic Journal of Molecular Design (IEJMD) ISSN 1538-6414 Publisher: BioChem Press http://www.biochempress.com __________________________________ Do you Yahoo!? New and Improved Yahoo! Mail - Send 10MB messages! http://promotions.yahoo.com/new_mail From chemistry-request@ccl.net Thu Sep 9 09:19:11 2004 Received: from web1.ulb.ac.be (fisu.ulb.ac.be [164.15.59.200]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i89EJ9Ix009798 for ; Thu, 9 Sep 2004 09:19:10 -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 QAA09629; Thu, 9 Sep 2004 16:28:51 +0200 (MEST) for chemistry!at!ccl.net Date: Thu, 9 Sep 2004 16:28:51 +0200 (MEST) Message-Id: <200409091428.QAA09629!at!web1.ulb.ac.be> From: Goedele Roos To: chemistry!at!ccl.net X-sender-IP: 81.83.110.248 Subject: dipoles X-Mailer: Webmail ULB v2.1 X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT 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, Is there anyone who knows why dipole moments calcultaed with a 6-31++G** basis set are worser (deviate more from experimental values) than those calculated with a 6-31G* basis set? I used B3LYP as calculation method and I tested it for 10 molecules. Thank you in advance for help, Best regards, Goedele 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 Thu Sep 9 12:06:56 2004 Received: from smtp.nist.gov (rimp1.nist.gov [129.6.16.226]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i89H6tIx030061 for ; Thu, 9 Sep 2004 12:06:55 -0500 Received: from postmark.nist.gov (pullyou.nist.gov [129.6.16.93]) by smtp.nist.gov (8.12.10/8.12.10) with ESMTP id i89HGMNR027713 for ; Thu, 9 Sep 2004 13:16:22 -0400 Received: from SILYL.nist.gov (h183164.nist.gov [129.6.183.164]) by postmark.nist.gov (8.12.5/8.12.5) with ESMTP id i89HFsZ7028971 for ; Thu, 9 Sep 2004 13:15:54 -0400 (EDT) Message-Id: <5.0.0.25.2.20040909130816.00aec088{at}mailserver.nist.gov> X-Sender: rdj3{at}mailserver.nist.gov X-Mailer: QUALCOMM Windows Eudora Version 5.0 Date: Thu, 09 Sep 2004 13:15:37 -0400 To: CHEMISTRY{at}ccl.net From: Russ Johnson Subject: Re: CCL:dipoles In-Reply-To: <200409091428.QAA09629{at}web1.ulb.ac.be> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-NIST-MailScanner: Found to be clean X-MailScanner-From: russell.johnson{at}nist.gov X-Spam-Status: No, hits=2.0 required=7.5 tests=IMPRONONCABLE_1,MAILER_VERSION autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net The NIST Computational Chemistry Comparison and Benchmark Database (http://srdata.nist.gov/cccbdb) has a page for comparing experimental and calculated dipoles (section IV.E.1). It has 162 molecules with experimental dipoles. While it doesn't have the 6-31++G** basis set it does have both 6-31G* and 6-31+G**. For BLYP, B3LYP, B3PW91, mPW1PW91, and PBEPBE the rms differences improve on going to the larger basis set. At 16:28 2004/09/09 +0200, you wrote: >Dear all, >Is there anyone who knows why dipole moments calcultaed with a 6-31++G** basis set are worser (deviate more from experimental values) than those calculated with a 6-31G* basis set? >I used B3LYP as calculation method and I tested it for 10 molecules. >Thank you in advance for help, >Best regards, Goedele > >Drs. Goedele Roos Dr. Russell D. Johnson III Research Chemist National Institute of Standards and Technology Computational Chemistry Group 100 Bureau Drive, Stop 8380 Gaithersburg, MD 20899-8380 voice 301+975-2513 fax 301+869-4020 email: russell.johnson{at}nist.gov From chemistry-request@ccl.net Thu Sep 9 12:06:47 2004 Received: from supertimor.sciences.univ-nantes.fr (supertimor.sciences.univ-nantes.fr [193.52.109.8]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i89H6kIx030027 for ; Thu, 9 Sep 2004 12:06:46 -0500 Received: from localhost (supertimor [127.0.0.1]) by supertimor.sciences.univ-nantes.fr (Postfix) with ESMTP id EA9265F877 for ; Thu, 9 Sep 2004 19:14:47 +0200 (CEST) Received: from supertimor.sciences.univ-nantes.fr ([127.0.0.1]) by localhost (supertimor [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 18289-08 for ; Thu, 9 Sep 2004 19:14:47 +0200 (CEST) Received: from [193.52.103.102] (quantum.chimie.sciences.univ-nantes.fr [193.52.103.102]) by supertimor.sciences.univ-nantes.fr (Postfix) with ESMTP id 4D56F5F767 for ; Thu, 9 Sep 2004 19:14:47 +0200 (CEST) Message-ID: <41409041.3060306:at:univ-nantes.fr> Date: Thu, 09 Sep 2004 19:17:53 +0200 From: Bertrand Illien Reply-To: Bertrand.Illien:at:univ-nantes.fr User-Agent: Mozilla Thunderbird 0.7.3 (Windows/20040803) X-Accept-Language: fr, en MIME-Version: 1.0 To: chemistry:at:ccl.net Subject: g03c 64bits vs 32 bits for opteron/athlon 64 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit X-Virus-Scanned: by amavisd-new at sciences.univ-nantes.fr X-Spam-Status: No, hits=2.5 required=7.5 tests=NO_RDNS2,SMILEY 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 CCLers, we would like to buy a new computer for use with G03/linux. have you got few benchs time results of g03revC. test files ( test397 is fine) with 1/ g03 64bits compiled for opteron (or/and athlon 64) 2/ g03 32 bits (compiled for pentium 4) on the same opteron (or/and athlon 64) does the 64bits compilation vs 32 bits improve performances ? does the new intel xeon with EM 64 perform better than P4 (1MB in L2) with G03 32 bits program ? thanks for your help. sincerely yours Bertrand -- ______________________________________________________________________ Bertrand ILLIEN Laboratoire de Spectrochimie et Modilisation EA 1149 - FR CNRS 2465 Faculti des Sciences et Techniques 2, rue de la Houssinihre BP 92208 44322 Nantes Cedex 3 FRANCE Tel :(+33)(0)2 51 12 55 65 - Fax : 55 67 http://www.sciences.univ-nantes.fr/spectro From chemistry-request@ccl.net Thu Sep 9 14:19:37 2004 Received: from chemdept.chem.ou.edu (chemdept.chem.ou.edu [129.15.12.110]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i89JJaIx014088 for ; Thu, 9 Sep 2004 14:19:36 -0500 Received: from [129.15.13.192] (HELO photo) by chemdept.chem.ou.edu (Stalker SMTP Server 1.8b8) with ESMTP id S.0001189026 for ; Thu, 09 Sep 2004 14:44:34 -0500 From: "Asif Rahaman" To: Subject: CCL: searching for vapor pressure of pure liquid and its molar volume at 298K Date: Thu, 9 Sep 2004 14:29:20 -0500 Message-ID: <000101c496a3$4e695ca0$c00d0f81@photo> MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.2627 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1441 X-Spam-Status: No, hits=0.0 required=7.5 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 list members: Can anybody tell me where can I get the vapor pressures of pure liquids and its molar volumes at 298K? Thank you in advance, Asif