From chemistry-request@ccl.net Wed Oct 13 07:01:43 2004 Received: from mbx.unige.ch (mbx.unige.ch [129.194.9.229]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9DC1ghc005892 for ; Wed, 13 Oct 2004 07:01:42 -0500 Received: from CONVERSION-DAEMON.mbx.unige.ch by mbx.unige.ch (PMDF V6.2-X27 #30787) id <0I5I00E01V9IEH~at~mbx.unige.ch> for chemistry~at~ccl.net; Wed, 13 Oct 2004 14:12:55 +0200 (MEST) Received: from pcpym ([129.194.52.174]) by mbx.unige.ch (PMDF V6.2-X27 #30787) with SMTP id <0I5I00CHDV9IXZ~at~mbx.unige.ch> for chemistry~at~ccl.net; Wed, 13 Oct 2004 14:12:54 +0200 (MEST) Date: Wed, 13 Oct 2004 14:11:46 +0200 From: Pierre-Yves Morgantini Subject: 11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2005) To: chemistry~at~ccl.net Message-id: <008201c4b11d$cf7166a0$ae34c281~at~unige.ch> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2800.1441 X-Mailer: Microsoft Outlook Express 6.00.2800.1437 Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 7BIT X-Priority: 3 X-MSMail-priority: Normal X-Comment: This message was scanned against viruses by mbx.unige.ch. X-Spam-Status: No, hits=4.5 required=7.5 tests=MAILTO_TO_SPAM_ADDR,NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net To all scientists concerned with developments in computational chemistry, physics and biology ----------------------------------------------------------------------------------------------------- We are pleased to announce the 11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2005) which be held September 11-15, 2005, in Geneva, Switzerland. This edition succeeds previous such biennial events organized in Brussels (2003), Madrid (2001), Rome (1999), Vienna (1997), ... The DFT2005 Conference will be devoted to both fundamental and applied aspects of Density Functional Theory (DFT) in Chemistry and Physics. The main topics covered by the Conference will be recent advances in: - Fundamental aspects of DFT - New exchange-correlation and kinetic energy functionals - Conceptual DFT - Weak interactions - Magnetic properties - Photochemical and photophysical properties - Reacrivity - Materials - Biosystems - Dynamics - Etc. All the informations concerning Conference program, Committees, Registration, Accommodation, etc., may be found on the web site http://DFT2005.unige.ch On the behalf of the Organizing Committee: Prof. Jacques Weber Department of Physical Chemistry University of Geneva 30 quai Ernest-Ansermet CH-1211 Geneva 4, Switzerland E-mail: DFT2005~at~sciences.unige.ch ----------------------------------------------------------------------------------------------------- From chemistry-request@ccl.net Wed Oct 13 01:20:38 2004 Received: from mailhub1.uq.edu.au (mailhub1.uq.edu.au [130.102.148.128]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9D6Kahc017590 for ; Wed, 13 Oct 2004 01:20:37 -0500 Received: from smtp2.uq.edu.au (smtp2.uq.edu.au [130.102.5.53]) by mailhub1.uq.edu.au (8.12.11/8.12.11) with ESMTP id i9D6WJs2069053 for ; Wed, 13 Oct 2004 16:32:19 +1000 (EST) Received: from uq.edu.au (gonzo.soe.uq.edu.au [130.102.5.131]) by smtp2.uq.edu.au (8.12.10/8.12.10) with ESMTP id i9D6WJ1U028664 for ; Wed, 13 Oct 2004 16:32:19 +1000 (EST) Received: from [152.98.207.35] by msg2b.soe.uq.edu.au (mshttpd); Wed, 13 Oct 2004 16:32:19 +1000 From: Dr Seth Carlton OLSEN To: chemistry|at|ccl.net Message-ID: <5771e95746d2.5746d25771e9|at|uq.edu.au> Date: Wed, 13 Oct 2004 16:32:19 +1000 X-Mailer: iPlanet Messenger Express 5.2 HotFix 1.21 (built Sep 8 2003) MIME-Version: 1.0 Content-Language: en Subject: Fragment Molecular Orbital Method in GAMESS X-Accept-Language: en Priority: normal Content-Type: text/plain; charset=us-ascii Content-Disposition: inline Content-Transfer-Encoding: 7bit X-Scanned-By: MIMEDefang 2.43 on UQ Mailhub X-Spam-Status: No, hits=4.6 required=7.5 tests=IMPRONONCABLE_1, RM_fw_FromIsPhras2,TRACKER_ID autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi All, I understand that the Fragment Molecular Orbital (FMO) method of Kitaura has recently been implemented in GAMESS, but I am unable to find any instructions on how to use this functionality in the available online versions of the GAMESS manual. I am writing to ask if anyone knows the details of how to use the FMO method within GAMESS. An example input deck would be particularly useful, but any information would be greatly appreciated. Thanks. Cheers, Seth Olsen ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms Dr Seth Olsen, PhD Postdoctoral Fellow, Computational Systems Biology Group Centre for Computational Molecular Science Chemistry Building, The University of Queensland Qld 4072, Brisbane, Australia tel (617) 33653732 fax (617) 33654623 email: s.olsen1|at|uq.edu.au Web: www.ccms.uq.edu.au ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms From chemistry-request@ccl.net Wed Oct 13 11:59:57 2004 Received: from ms-smtp-03-eri0.socal.rr.com (ms-smtp-03-qfe0.socal.rr.com [66.75.162.135]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9DGxuLQ030402 for ; Wed, 13 Oct 2004 11:59:56 -0500 Received: from msudlt (dt0610n0a.san.rr.com [204.210.37.10]) by ms-smtp-03-eri0.socal.rr.com (8.12.10/8.12.7) with ESMTP id i9DHBeuY002733 for ; Wed, 13 Oct 2004 10:11:40 -0700 (PDT) Message-Id: <200410131711.i9DHBeuY002733(at)ms-smtp-03-eri0.socal.rr.com> From: "Manish Sud" To: Subject: Manipulating SD and CSV/TSV files... Date: Wed, 13 Oct 2004 10:11:37 -0700 MayaChemTools, a collection of command line Perl scripts to manipulate SD and CSV/TSV text files, is available as free software; you can redistribute it and/or modify it under the terms of the GNU LGPL. Some of these scripts are quite straightforward and others a bit more involved, but all of them, at least in my biased view, are quite useful. MayaChemTools package provides these scripts for splitting, joining, and merging of SD and CSV/TSV files: For SD files: ExtractFromSDFiles.pl, FilterSDFiles.pl, InfoSDFiles.pl, SplitSDFiles.pl, JoinSDFiles.pl, MolFilesToSD.pl, SDToMolFiles.pl For CSV/TSV files: SplitTextFiles.pl, JoinTextFiles.pl, MergeTextFiles.pl, ModifyTextFilesFormat.pl MergeTextFilesWithSD.pl As you can imagine, all of these scripts also provide a variety of command line options to address all kinds of different needs. And the documentation available with MayaChemTools package describes these options thoroughly - the documentation is available in man, txt and html formats. Interested in trying out the package? Please send me a message at msud(at)san.rr.com and I'll email the package as soon as possible. And of course, your feedback is also welcome. Manish msud(at)san.rr.com