From chemistry-request@ccl.net Sun Feb 8 22:11:09 2004 Received: from mail4-ash-R.bigfish.com (mail-ash.bigfish.com [206.16.192.253]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i193B8U6027556 for ; Sun, 8 Feb 2004 22:11:08 -0500 Received: from mail4-ash.bigfish.com (localhost.localdomain [127.0.0.1]) by mail4-ash-R.bigfish.com (Postfix) with ESMTP id 83A0519643D for ; Mon, 9 Feb 2004 03:11:13 +0000 (UCT) Received: by mail4-ash (MessageSwitch) id 1076296273522188_16753; Mon, 9 Feb 2004 03:11:13 +0000 (UCT) Received: from gsun34.pfizer.com (unknown [12.18.36.49]) by mail4-ash.bigfish.com (Postfix) with ESMTP id 63E6C1961B0 for ; Mon, 9 Feb 2004 03:11:13 +0000 (UCT) Received: from groexms01.pfizer.com (localhost [127.0.0.1]) by gsun34.pfizer.com (Switch-3.0.5/Switch-3.0.0) with ESMTP id i193B5hK027721 for ; Sun, 8 Feb 2004 22:11:12 -0500 (EST) Received: from groexcn04.pfizer.com (unverified) by groexms01.pfizer.com (Content Technologies SMTPRS 4.2.1) with ESMTP id for ; Sun, 8 Feb 2004 22:11:03 -0500 Received: by groexcn04.pfizer.com with Internet Mail Service (5.5.2654.89) id ; Sun, 8 Feb 2004 22:11:03 -0500 Message-ID: From: "Tensfeldt, Thomas G" To: chemistry=at=ccl.net Subject: Questions about GRID implementation validation Date: Sun, 8 Feb 2004 22:11:02 -0500 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2654.89) Content-Type: text/plain; charset="iso-8859-1" X-BigFish: cv X-Spam-Status: No, hits=0.1 required=7.0 tests=RCVD_IN_RFCI autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net All, I'd be very interested in individual and institutional experience with the validation/qualification of GRID based systems for scientific computing. A working group is beginning to develop a document that will serve as a guideline/white paper for implementation of GRID systems for Pharmacokinetic/Pharmacodynamic modeling. Before reinventing the wheel, we'd like to ask people who may already have extensive experience with this and have similar guidelines in place already. Any information along these lines would be welcome. I'll gladly summarize for the list. TIA, Tom Tensfeldt Pfizer Global Research & Development LEGAL NOTICE Unless expressly stated otherwise, this message is confidential and may be privileged. It is intended for the addressee(s) only. Access to this E-mail by anyone else is unauthorized. If you are not an addressee, any disclosure or copying of the contents of this E-mail or any action taken (or not taken) in reliance on it is unauthorized and may be unlawful. If you are not an addressee, please inform the sender immediately. From chemistry-request@ccl.net Mon Feb 9 06:07:17 2004 Received: from gveu50.emea.givaudan.com (mail-external3.givaudan.com [57.66.141.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i19B7GU6030742; Mon, 9 Feb 2004 06:07:16 -0500 To: CCL , "Computational Chemistry List" Subject: 64-bit-(AMD Opteron) multiprocessor (4-16 CPUs) parallel system? MIME-Version: 1.0 X-Mailer: Lotus Notes Release 5.0.11 July 24, 2002 Message-ID: From: Andras.Borosy(at)givaudan.com Date: Mon, 9 Feb 2004 12:07:11 +0100 X-MIMETrack: Serialize by Router on gvedoh01/H/Givaudan(Release 5.07a |May 14, 2001) at 09/02/2004 12:07:35, Serialize complete at 09/02/2004 12:07:35 Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=0.3 required=7.0 tests=NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i19B7HU6030755 Dear Colleagues, What do you suggest to buy? Some months ago someone supported Apple G5 clusters. Does it still has the best price/performance? Many thank, Andras Borosy From chemistry-request@ccl.net Mon Feb 9 09:42:36 2004 Received: from mail.uvigo.es (mail.uvigo.es [193.146.32.91]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i19EgZU6011737 for ; Mon, 9 Feb 2004 09:42:35 -0500 Received: from mail.uvigo.es (localhost [127.0.0.1]) by mail.uvigo.es (8.12.11/8.12.1) with ESMTP id i19EghZ0016917 for ; Mon, 9 Feb 2004 15:42:43 +0100 Received: from correo.uvigo.es (correo.uvigo.es [193.146.32.68]) by mail.uvigo.es (8.12.11/8.12.1) with ESMTP id i19Egg6C016907 (version=TLSv1/SSLv3 cipher=EDH-RSA-DES-CBC3-SHA bits=168 verify=NOT) for ; Mon, 9 Feb 2004 15:42:42 +0100 Received: from uvigo.es (civi42-75.uvigo.es [193.146.42.75]) by correo.uvigo.es (8.12.11/8.12.5) with ESMTP id i19EgePd028141 for ; Mon, 9 Feb 2004 15:42:41 +0100 Message-ID: <40279E3F.1030302*at*uvigo.es> Date: Mon, 09 Feb 2004 15:50:39 +0100 From: Olalla Nieto Faza User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.5) Gecko/20031007 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry*at*ccl.net Subject: Why the Z-matrix is called thus? Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit 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 netters, I have been looking for the answer to this question for quite a while, but I could not find anything. Does anyone know why a z-matrix is called z-matrix? Thank you in advance. Regards, Olalla **************************************** Olalla Nieto Faza Dpto. de Qummica Organica Universidade de Vigo Lagoas-Marcosende s/n 36200 Vigo (Spain) Tel. (+34)986813721 e-mail: faza*at*uvigo.es **************************************** From chemistry-request@ccl.net Mon Feb 9 05:46:13 2004 Received: from albert.unito.it (albert.unito.it [130.192.119.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i19AkCU6029334 for ; Mon, 9 Feb 2004 05:46:13 -0500 Received: (from root@localhost) by albert.unito.it (8.12.9/8.12.9-PostNaja) id i19AkImH031140 for chemistry-.at.-ccl.net; Mon, 9 Feb 2004 11:46:18 +0100 Received: from unito.it (chpc28.ch.unito.it [130.192.118.37]) by albert.unito.it (8.12.9/8.12.9-PostNaja) with ESMTP id i19AkHHx031027 for ; Mon, 9 Feb 2004 11:46:17 +0100 Message-ID: <40276519.1904C023-.at.-unito.it> Date: Mon, 09 Feb 2004 11:46:49 +0100 From: CRYSTAL Organization: Dip. Chimica IFM X-Mailer: Mozilla 4.79 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry-.at.-ccl.net Subject: CRYSTAL03 - a tool for solid state chemistry Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-scanner: scanned by Inflex 1.0.12.3 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 CRYSTAL03, the new version of the periodic ab-initio CRYSTAL code is is now available at the official web site: http://www.crystal.unito.it and replaces the former CRYSTAL98 program. The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock, Density Functional or various hybrid approximations. The Bloch functions of the periodic systems are expanded as linear combinations of atom centred Gaussian functions The code may be used to perform consistent studies of the physical, electronic and magnetic structure of crystalline solids, surfaces, polymers and molecules. A list of applications in solid state chemistry and physics that gives an overview of the program capabilities is available at: http://www.crystal.unito.it/compounds.html. For a detailed list of features see: http://www.crystal.unito.it/features.html Also available on the web-site are: a) http://www.crystal.unito.it/demo.html A free DEMO version (for Linux platform only ) with all the functionalities of the full version but restricted to a maximum of 4 atoms in the primitive cell (input examples are also supplied) b) http://www.crystal.unito.it/tutojan2004/tutorials/index.html a set of TUTORIALS, that helps in preparing inputs, interpreting outputs and running the code for specific cases (for example: surfaces and catalysis, magnetism in transition metal compounds). c) http://www.crystal.unito.it/Manuals/crystal03.pdf the CRYSTAL manual, with information on the adopted algorithms and a full documentation of features. d) http://www.crystal.unito.it/priceplat.html information about the price policy and the available hardware platforms (50% discount on the full CRYSTAL03 price to all regularly registered users of CRYSTAL88 and CRYSTAL92-95-98). CRYSTAL support team crystal-.at.-unito.it _____________________________________________________________________ For your security, this mail has been scanned and protected by Inflex From owner-chemistry-sponsorship Mon Feb 9 09:28:38 2004 Return-Path: Message-ID: From: "Tensfeldt, Thomas G" To: "'jlabanow[at]nd.edu'" Subject: CCL: Questions about GRID implementation validation Date: Mon, 9 Feb 2004 09:28:38 -0500 All, I'd be very interested in individual and institutional experience with the validation/qualification of GRID based systems for scientific computing. A working group is beginning to develop a document that will serve as a guideline/white paper for implementation of GRID systems for Pharmacokinetic/Pharmacodynamic modeling. Before reinventing the wheel, we'd like to ask people who may already have extensive experience with this and have similar guidelines in place already. Any information along these lines would be welcome. I'll gladly summarize for the list. TIA, Tom Tensfeldt Pfizer Global Research & Development From chemistry-request@ccl.net Mon Feb 9 17:50:50 2004 Received: from ns0.scripps.edu (ns0.scripps.edu [192.42.82.58]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i19MolU6028610 for ; Mon, 9 Feb 2004 17:50:47 -0500 Received: from antigen.scripps.edu (antigen.scripps.edu [137.131.200.100]) by ns0.scripps.edu (8.11.7/TSRI-4.2rx) with SMTP id i19Moq619740 for ; Mon, 9 Feb 2004 14:50:56 -0800 (PST) Received: from relay1.scripps.edu(137.131.200.29) by antigen.scripps.edu via csmap id 14451; Mon, 09 Feb 2004 14:49:22 -0800 (PST) Received: from gamow.scripps.edu (gamow [137.131.252.67]) by relay1.scripps.edu (8.11.7/TSRI-4.4.1rAVB) with ESMTP id i19MopI23125 for ; Mon, 9 Feb 2004 14:50:51 -0800 (PST) Received: from quine.scripps.edu (quine [137.131.252.41]) by gamow.scripps.edu (8.9.2/TSRI-3.0.1) with SMTP id OAA959416 for ; Mon, 9 Feb 2004 14:50:51 -0800 (PST) Received: by quine.scripps.edu (sSMTP sendmail emulation); Mon, 9 Feb 2004 14:50:52 -0800 Date: Mon, 9 Feb 2004 14:50:52 -0800 From: "David A. Case" To: CHEMISTRY-.at.-ccl.net Subject: CCL: antisymmetric shielding tensors Message-ID: <20040209225051.GA1600-.at.-scripps.edu> References: <40267344.6030602-.at.-netscape.net> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline In-Reply-To: <40267344.6030602-.at.-netscape.net> User-Agent: Mutt/1.4i 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 On Sun, Feb 08, 2004, Jorge Gonzalez wrote: > I am trying to calculate NMR chemical shift using g98 with > B3LYP/6311+g** and nmr option GIAO. > The SCF GIAO Magnetic shielding tensor looks like: > XX=253.7030 YX= -0.0430 ZX= 0.1651 > XY=0.0355 YY= 249.0213 ZY=70.9832 > XZ= 0.2043 YZ= 102.8373 ZZ= 314.8870 > I was expecting to have a symmetric, or at least very close to a > symmetric tensor respect to the diagonal but the components ZY and YZ > seems to be quite different. > Did any one observe that before? This is what one commonly sees. It is difficult to measure the antisymmetric component of the shielding tensor experimentally, and as far as I know, the accuracy of GAIO antisymmetric components has not been tested very much. A couple of recent papers might get you going: %A J. Kowalewski %A L. Werbelow %T Evaluation of Spin Relaxation Induced by Chemical Shielding Anisotropy: A Comment on the Importance of the Antisymmetric Component. %J J. Magn. Reson. %V 128 %P 144-148 %D 1997 %A S. Wi %A L. Frydman %T Quadrupolar-shielding cross-correlations in solid state nuclear magnetic resonance: Detecting antisymmetric components in chemical shift tensors %J J. Chem. Phys. %V 116 %P 1551-1561 %D 2002 ...hope this helps....dave case From chemistry-request@ccl.net Mon Feb 9 11:24:01 2004 Received: from smtpgw.sud-chemieinc.com ([208.23.162.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i19GO0U6017135 for ; Mon, 9 Feb 2004 11:24:00 -0500 Received: from localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) by localhost.sud-chemieinc.com (Postfix) with ESMTP id B797348027; Mon, 9 Feb 2004 11:15:16 -0500 (EST) Received: from smtpgw.sud-chemieinc.com ([127.0.0.1]) by localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 21632-10; Mon, 9 Feb 2004 11:15:15 -0500 (EST) Received: from srvkyem1.americas.sc-world.com (srvkyem1.americas.sc-world.com [10.16.100.68]) by smtpgw.sud-chemieinc.com (Postfix) with ESMTP id 385D247FFE; Mon, 9 Feb 2004 11:15:15 -0500 (EST) X-MimeOLE: Produced By Microsoft Exchange V6.0.6487.1 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: RE: Why the Z-matrix is called thus? Date: Mon, 9 Feb 2004 11:23:11 -0500 Message-ID: <9DD56492790889439F731F5BD6DACA0047FCCA=at=srvkyem1.americas.sc-world.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Why the Z-matrix is called thus? Thread-Index: AcPvIyJBbiAYwMjUQkmLBsIhSbPRVgABP4Bw From: "Shobe, David" To: "Olalla Nieto Faza" , 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 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i19GO1U6017139 The explanation I heard was that originally one had to input the atomic number (Z) rather than the atom symbol as the first column of the matrix. I suppose Z for atomic number comes from German "Zahl". --David Shobe, Ph.D., M.L.S. S|d-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request=at=ccl.net]On Behalf Of Olalla Nieto Faza Sent: Monday, February 09, 2004 9:51 AM To: chemistry=at=ccl.net Subject: CCL:Why the Z-matrix is called thus? Dear netters, I have been looking for the answer to this question for quite a while, but I could not find anything. Does anyone know why a z-matrix is called z-matrix? Thank you in advance. Regards, Olalla **************************************** Olalla Nieto Faza Dpto. de Qummica Organica Universidade de Vigo Lagoas-Marcosende s/n 36200 Vigo (Spain) Tel. (+34)986813721 e-mail: faza=at=uvigo.es **************************************** -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY=at=ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST=at=ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jlabanow=at=nd.edu (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Mon Feb 9 18:29:21 2004 Received: from web11706.mail.yahoo.com (web11706.mail.yahoo.com [216.136.172.72]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i19NTKU6030002 for ; Mon, 9 Feb 2004 18:29:21 -0500 Message-ID: <20040209232926.39435.qmail=at=web11706.mail.yahoo.com> Received: from [200.74.140.230] by web11706.mail.yahoo.com via HTTP; Mon, 09 Feb 2004 17:29:26 CST Date: Mon, 9 Feb 2004 17:29:26 -0600 (CST) From: =?iso-8859-1?q?Cony=20C?= Subject: Help: experiences with G'98 on Itanium-2 CPUs To: chemistry=at=ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit 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 Hi all- We're needing more CPU UMPH to run Gaussian'98. What expierences have you had with: 1. Compiling G'98 on Itaniums under Linux. 2. Running G'98 on Itaniums under Linux. 3. What problems have you run in to in changing from 32 bits to 64 bits. We've compiled G'98 with Mandrake Linux and run it success on XEON CPUs. TIA. Constanza _________________________________________________________ Do You Yahoo!? Informacisn de Estados Unidos y Amirica Latina, en Yahoo! Noticias. Vismtanos en http://noticias.espanol.yahoo.com From chemistry-request@ccl.net Mon Feb 9 18:25:33 2004 Received: from mail.site.ntu.edu.au ([138.80.69.54]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i19NPUU6029780 for ; Mon, 9 Feb 2004 18:25:31 -0500 Received: from mail.site.ntu.edu.au ([138.80.49.19]) by mail.site.ntu.edu.au with Microsoft SMTPSVC(6.0.3790.0); Tue, 10 Feb 2004 08:55:38 +0930 Received: by mail.site.ntu.edu.au (sSMTP sendmail emulation); Tue, 10 Feb 2004 08:51:38 +0930 Date: Tue, 10 Feb 2004 08:51:38 +0930 From: Brian Salter-Duke To: chemistry(at)ccl.net Subject: Re: CCL:Why the Z-matrix is called thus? Message-ID: <20040209232138.GB3299(at)monster.ntu.edu.au> Reply-To: Brian Salter-Duke Mail-Followup-To: chemistry(at)ccl.net References: <40279E3F.1030302(at)uvigo.es> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline In-Reply-To: <40279E3F.1030302(at)uvigo.es> User-Agent: Mutt/1.5.4i X-OriginalArrivalTime: 09 Feb 2004 23:25:39.0192 (UTC) FILETIME=[0721A780:01C3EF64] 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 On Mon, Feb 09, 2004 at 03:50:39PM +0100, Olalla Nieto Faza wrote: > Dear netters, > I have been looking for the answer to this question for quite a while, > but I could not find anything. > Does anyone know why a z-matrix is called z-matrix? It is because the second line, defining the first bond, puts that atom along the Z axis from the first atom at the origin. > Thank you in advance. > Regards, > > Olalla > > **************************************** > Olalla Nieto Faza > Dpto. de Qummica Organica > Universidade de Vigo > Lagoas-Marcosende s/n 36200 Vigo (Spain) > Tel. (+34)986813721 > e-mail: faza(at)uvigo.es > **************************************** > > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: > line > and send your message to: CHEMISTRY(at)ccl.net > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST(at)ccl.net HOME Page: http://www.ccl.net | Jobs Page: > http://www.ccl.net/jobs > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow(at)nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > -- Brian Salter-Duke (Brian Duke) b_duke(at)octa4.net.au Honorary Fellow (Chemistry), Charles Darwin University, Darwin, Australia. Post: Box 1028, Humpty Doo, NT 0836, Australia. Phone 08-89881600. Fax 08-89881302. http://www.octa4.net.au/linden/brian/ From chemistry-request@ccl.net Mon Feb 9 11:48:44 2004 Received: from eved.chem.jyu.fi (eved.chem.jyu.fi [130.234.8.44]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i19GmgU6018180; Mon, 9 Feb 2004 11:48:42 -0500 Received: from [130.234.240.56] (comp56.hnet.jyu.fi [130.234.240.56]) by eved.chem.jyu.fi (8.11.6/8.11.6) with ESMTP id i19G6r619219; Mon, 9 Feb 2004 18:06:54 +0200 In-Reply-To: References: Mime-Version: 1.0 (Apple Message framework v612) Content-Type: text/plain; charset=US-ASCII; format=flowed Message-Id: Content-Transfer-Encoding: 7bit Cc: "Computational Chemistry List" , CCL From: Jussi Eloranta Subject: Re: CCL:64-bit-(AMD Opteron) multiprocessor (4-16 CPUs) parallel system? Date: Mon, 9 Feb 2004 18:48:49 +0200 To: Andras.Borosy*at*givaudan.com X-Mailer: Apple Mail (2.612) 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 On 9 Feb 2004, at 13:07, Andras.Borosy*at*givaudan.com wrote: > Dear Colleagues, > > What do you suggest to buy? > > Some months ago someone supported Apple G5 clusters. Does it still has > the best price/performance? > Even though it might not give you the best performance (probably very close though) - IT WORKS. We have had some bad experiences with the latest PC hardware and linux. You should include the amount of man power to set up such a system in you cost estimate. If everything goes well linux might work just OK - but if it doesn't then you are in trouble. Best regards, Jussi Eloranta From chemistry-request@ccl.net Mon Feb 9 10:17:57 2004 Received: from hawk.dcu.ie (mail.dcu.ie [136.206.1.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i19FHuU6013637 for ; Mon, 9 Feb 2004 10:17:56 -0500 Received: from [136.206.1.18] by hawk.dcu.ie with HTTP; Mon, 9 Feb 2004 15:18:05 +0000 Date: Mon, 9 Feb 2004 15:18:05 +0000 Message-ID: <3FCAE98A0005874F-.at.-hawk.dcu.ie> From: "Noel O'Boyle" Subject: GaussSum 0.8 released To: chemistry-.at.-ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" 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 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i19FHwU6013641 The latest version of GaussSum is now available for free from http://gausssum.sourceforge.net/. GaussSum is a parser for GAMESS and Gaussian log files, and runs on Linux/MacOSX/WinXP/Win2000. It can be used to follow the progress of a calculation, extract MO/IR/Raman/UV-Vis information (as tables and graphs), and calculate the contribution of various groups to each MO or electronic transition. A full list of features can be found at http://gausssum.sourceforge.net/DocBook/pr01.html. Bug reports and requests for features should be sent to baoilleach-.at.-users.sourceforge.net. Noel O'Boyle Noel O'Boyle Han Vos Research Group School of Chemical Sciences Dublin City University http://www.dcu.ie/~chemist/Staffpages/han_vos.htm From chemistry-request@ccl.net Mon Feb 9 19:53:06 2004 Received: from polaris.scs.uiuc.edu (polaris.scs.uiuc.edu [130.126.231.226]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1A0r5U6000475 for ; Mon, 9 Feb 2004 19:53:05 -0500 Received: from scs.uiuc.edu (polaris.scs.uiuc.edu [130.126.231.226]) by polaris.scs.uiuc.edu (8.12.10/8.12.10) with SMTP id i1A0rFxg12642165; Mon, 9 Feb 2004 18:53:15 -0600 (CST) From: Jerome Baudry Received: from 12.221.67.240 (SquirrelMail authenticated user jerome) by www.scs.uiuc.edu with HTTP; Mon, 9 Feb 2004 18:53:15 -0600 (CST) Message-ID: <2892.12.221.67.240.1076374395.squirrel..at..www.scs.uiuc.edu> Date: Mon, 9 Feb 2004 18:53:15 -0600 (CST) Subject: Zorro ! Re::Why the Z-mattrix ...? To: In-Reply-To: <9DD56492790889439F731F5BD6DACA0047FCCA..at..srvkyem1.americas.sc-world.com> References: <9DD56492790889439F731F5BD6DACA0047FCCA..at..srvkyem1.americas.sc-world.com> X-Priority: 3 Importance: Normal X-MSMail-Priority: Normal Cc: , X-Mailer: SquirrelMail (version 1.2.7) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=2.9 required=7.0 tests=PLING_QUERY,RCVD_IN_DYNABLOCK, RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Caro Olalla David's answer's pretty good, but the real reason is that it was invented by Don Diego de la Vega, better known as Zorro. When he was not busy fighting the Spanish army (no offense) in "el Pueblo de Los Angeles", he was active in theoretical chemistry - a major tour de force at that time. It is said that he was able to write the Z-matrix of methanol in just one movement of his sword (1), which led eventually to this matrix being called the "Zorro matrix", later shortened to the "Z-matrix" ;-) (1) Bernardo: "Don Diego de la Vega, the forgotten father of ab-initio chemistry". Edited by Captain Monastario, Madrid. > The explanation I heard was that originally one had to input the atomic > number (Z) rather than the atom symbol as the first column of the > matrix. > >> > -----Original Message----- > From: Computational Chemistry List [mailto:chemistry-request..at..ccl.net]On > Behalf Of Olalla Nieto Faza > Dear netters, > I have been looking for the answer to this question for quite a while, > but I could not find anything. > Does anyone know why a z-matrix is called z-matrix? > Thank you in advance. > Regards, >