From chemistry-request@ccl.net Tue Apr 26 10:13:55 2005 Received: from web26807.mail.ukl.yahoo.com (web26807.mail.ukl.yahoo.com [217.146.176.83]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j3QEDlI9012753 for ; Tue, 26 Apr 2005 10:13:48 -0400 Received: (qmail 11024 invoked by uid 60001); 26 Apr 2005 14:13:46 -0000 Message-ID: <20050426141346.11022.qmail #%# web26807.mail.ukl.yahoo.com> Received: from [213.140.56.83] by web26807.mail.ukl.yahoo.com via HTTP; Tue, 26 Apr 2005 16:13:46 CEST Date: Tue, 26 Apr 2005 16:13:46 +0200 (CEST) From: may abdelghani Subject: Viewing IRC calculation To: "Paul, Momoh" Cc: chemistry #%# ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-136240219-1114524826=:6545" Content-Transfer-Encoding: 8bit X-Spam-Status: No, score=0.0 required=5.0 tests=HTML_60_70,HTML_MESSAGE autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net --0-136240219-1114524826=:6545 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hello, swizard (http://www.sg-chem.net/swizard/) ... can do it --------------------------------- Dicouvrez le nouveau Yahoo! Mail : 250 Mo d'espace de stockage pour vos mails ! Criez votre Yahoo! Mail --0-136240219-1114524826=:6545 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
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Mail --0-136240219-1114524826=:6545-- From chemistry-request@ccl.net Tue Apr 26 12:07:37 2005 Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3QG7aap020009 for ; Tue, 26 Apr 2005 12:07:36 -0400 Received: (from apache@localhost) by server.ccl.net (8.13.1/8.13.1/Submit) id j3QG7auS020008 for chemistry*at*ccl.net; Tue, 26 Apr 2005 12:07:36 -0400 Date: Tue, 26 Apr 2005 12:07:36 -0400 Message-Id: <200504261607.j3QG7auS020008*at*server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request*at*ccl.net using -f From: "Istvan Mayer" To: chemistry*at*ccl.net X-Web-Message-Number: 050426120619-19940 Subject: W:Bond order program X-Spam-Status: No, score=-2.8 required=5.0 tests=ALL_TRUSTED autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Dear CCL-ers, this is to inform you that a new small program called BORDER has been prepared for calculating bond order and valence indices, as defined in I. Mayer, Chem. Phys. Lett. 97, 270, 1983 (closed shell), ibid. 117, 396, 1985 (open shell) etc. It can be used at the RHF, UHF level. In the case of DFT calculations, the single determinant built up of the Kohn-Sham orbitals is considered. The program uses my original bond order routine of 1982/83 and some routines from the program APOST by I. Mayer and A. Hamza (Budapest, 2000) The program requires only a formatted checkpoint file calculated in a Gaussian run (G92...G03). It is applicable for large systems (up to 2000 orbitals) and can easily be extended further. The program may be freely downloaded from our website http://occam.chemres.hu where other programs of our group (energy decomposition, prediction of primary mass spectrometric fragmentations etc.) are available, too. Istvan Mayer ------------------------------------------------------ Prof. Istvan Mayer Chemical Research Center Hungarian Academy of Sciences H-1525 Budapest, P.O.Box 17, Hungary Phone: (+361) 438-4141, 438-4123 (ext.295,107) Fax: (+361) 325-7554, 325-7750 e-mail: mayer*at*chemres.hu ------------------------------------------------------ From chemistry-request@ccl.net Tue Apr 26 10:34:27 2005 Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3QEYNKl014079 for ; Tue, 26 Apr 2005 10:34:23 -0400 Received: (from apache@localhost) by server.ccl.net (8.13.1/8.13.1/Submit) id j3QEYMD0014078 for chemistry*at*ccl.net; Tue, 26 Apr 2005 10:34:22 -0400 Date: Tue, 26 Apr 2005 10:34:22 -0400 Message-Id: <200504261434.j3QEYMD0014078*at*server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request*at*ccl.net using -f From: "Alexander, , Tropsha" To: chemistry*at*ccl.net X-Web-Message-Number: 050426101602-12858 Subject: W:LAST CALL: ACS Meeting, Washington, 8/28-9/1: ADVANCES IN DATA MINING X-Spam-Status: No, score=-2.8 required=5.0 tests=ALL_TRUSTED autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Call for Papers - 230th ACS National Meeting, Washington, DC (August 28-September 1, 2005) ADVANCES IN DATA MINING AND ANALYSIS COMPUTATIONAL PERSPECTIVE Sponsored by Computers in Chemistry Division (COMP) Co-sponsored by Chemical Information Division (CINF) and ADVANCES IN DATA MINING AND ANALYSIS INFORMATICS PERSPECTIVE Sponsored by CINF Co-sponsored by COMP We invite you to submit abstracts for the symposium entitled Advances in Data Mining and Analysis at the upcoming ACS National Meeting at Washington D.C. Jointly organized by CINF and COMP, the symposium will cover issues and opportunities from both computational and informatics perspectives If you have views on data mining methodologies, new algorithms, data analysis and visualization, data pipelining and workflows, consider submitting abstract to the COMP symposium. Those who could share their perspectives on chemical databases, database searching, and hit list management, scientific text mining, IP-based data mining and competitive intelligence, knowledge capture and management, virtual collaboratories, consider submitting abstract to the CINF symposium Additional topics are also welcome. Please use the on-line abstract submission system (OASYS) for submitting your abstract (http://oasys.acs.org/oasys.htm): Select the CINF or COMP Division depending on your topic of interest. The system will take you through 5 easy steps to submit your abstract. The deadline for submitting abstracts is April 25, 2005 for COMP and May 3, 2005 for CINF. Symposium organizers: Alex Tropsha (alex_tropsha*at*unc.edu) and Osman Guner (osman*at*accelrys.com). PLEASE CONTACT THE ORGANIZERS IF YOU HAVE DIFFICULTIES SUBMITTING THE ABSTRACT. From chemistry-request@ccl.net Tue Apr 26 23:37:34 2005 Received: from vwall.nc.kyushu-u.ac.jp (vwall.nc.kyushu-u.ac.jp [133.5.6.10]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3R3bLEK021513 for ; Tue, 26 Apr 2005 23:37:22 -0400 Received: from vwall.nc.kyushu-u.ac.jp (localhost [127.0.0.1]) by vwall.nc.kyushu-u.ac.jp (8.12.11/8.12.11) with ESMTP id j3R0p2Mo026556; Wed, 27 Apr 2005 09:51:02 +0900 (JST) Received: from yuuki5 (yuuki5.scc.kyushu-u.ac.jp [133.5.167.18]) by vwall.nc.kyushu-u.ac.jp (8.12.11/8.12.11) with ESMTP id j3R0oudt026482; Wed, 27 Apr 2005 09:51:01 +0900 (JST) To: momohpo/at/vcu.edu, chemistry/at/ccl.net Subject: Re: CCL:W:Viewing IRC calculation From: Masahiko Suenaga References: <200504251513.j3PFD1ab004389/at/server.ccl.net> In-Reply-To: <200504251513.j3PFD1ab004389/at/server.ccl.net> Message-Id: <200504270950.GIJ57931.PIDBDBTM/at/mbox.nc.kyushu-u.ac.jp> X-Mailer: Winbiff [Version 2.34PL1] X-Accept-Language: ja,en Date: Wed, 27 Apr 2005 09:50:09 +0900 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Dear CCLers, Facio can visualize IRC calculations of Gaussian 03W, PC GAMESS and WinGamess. It's a free ware for Windows platform. Facio's website: http://www1.bbiq.jp/zzzfelis/Facio.html Best regards, Masahiko Suenaga, Ph.D., Department of Chemistry, Faculty of Science, Kyushu University, Japan