From chemistry-request@www.ccl.net Thu Jan 7 06:45:21 1999 Received: from oc30.uni-paderborn.de (oc30.uni-paderborn.de [131.234.240.90]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA27405 Thu, 7 Jan 1999 06:45:19 -0500 (EST) Received: from localhost (cpilger@localhost) by oc30.uni-paderborn.de (980427.SGI.8.8.8/970903.SGI.AUTOCF) via ESMTP id MAA10526; Thu, 7 Jan 1999 12:44:18 +0100 ("MET) Date: Thu, 7 Jan 1999 12:44:17 +0100 From: Christian Pilger To: Dominique Gorse cc: chemistry@www.ccl.net Subject: Re: CCL:Algorithms for variable orthogonalization and ... In-Reply-To: <369388D1.45F2AFEF@syntem.eerie.fr> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > Dear CCLers, > > I am working on variable orthogonalization to be used in QSAR Analysis. > I found at http://lib.stat.cmu.edu/apstat/ the Gram-Schmidt > orthogonalization algorithm. I would like to know more about this > technique but I can't find the paper "Applied Statistics (J. R. Statist. > Soc. C) 1971 vol20, N3". Can someone provide me with some information? Hi Dominique, I found that journal in our library and can provide you with a copy of the article. How would you like to get it (mail, e-mail ...) ? Christian -- Christian Pilger Uni-GH Paderborn FB 13 - Organische Chemie Warburger Str. 100 D-33098 Paderborn Tel.: 05251-602183 Fax :-603245 email: cpilger@oc30.uni-paderborn.de From chemistry-request@www.ccl.net Thu Jan 7 09:02:40 1999 Received: from carpincho.overnet.com.ar (carpincho.overnet.com.ar [200.10.96.19]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA28608 Thu, 7 Jan 1999 09:02:37 -0500 (EST) Received: from [200.16.162.253] ([200.16.162.253]) by carpincho.overnet.com.ar (8.8.8/8.8.5) with SMTP id LAA30691 for ; Thu, 7 Jan 1999 11:18:06 -0300 Message-Id: <3.0.6.16.19990107110048.12778ab6@pop.overnet.com.ar> X-Sender: dfa953uo@pop.overnet.com.ar X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (16) Date: Thu, 07 Jan 1999 11:00:48 To: chemistry@www.ccl.net From: "Dr. Daniel Glossman" Subject: Mulliken bond orders in G94W Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear netters: Is there anybody who can tell how to estimate (or extract) the Mulliken bond orders for a molecule from a Gaussian 94W calculation? Also, how to read the output for bond orders in a NBO calculation within G94W. Thanks in advance Daniel Glossman glossman@overnet.com.ar From chemistry-request@www.ccl.net Thu Jan 7 09:02:38 1999 Received: from carpincho.overnet.com.ar (carpincho.overnet.com.ar [200.10.96.19]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA28607 Thu, 7 Jan 1999 09:02:35 -0500 (EST) Received: from [200.16.162.253] ([200.16.162.253]) by carpincho.overnet.com.ar (8.8.8/8.8.5) with SMTP id LAA30684 for ; Thu, 7 Jan 1999 11:18:01 -0300 Message-Id: <3.0.6.16.19990107110050.1277a2f6@pop.overnet.com.ar> X-Sender: dfa953uo@pop.overnet.com.ar X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (16) Date: Thu, 07 Jan 1999 11:00:50 To: chemistry@www.ccl.net From: "Dr. Daniel Glossman" Subject: Pop=Bonding calculation Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear netters: I have been doing some G94W calculations on several molecules with the POP=Bonding keyword, but I don't know how to do an interpretation of the results and the Gaussian 94 manual is not very informative in this respect. For example, after the title "... Condensed to atoms (all electrons..." I got a symmetric matrix with diagonal elements equal to zero. 1) What do the numbers mean? 2) Where do they come from? 3) Are they related to the so called bond order analysis? 4) Are there any bibliographic references for the calculation of these numbers? After that I got the total atomic charges. These charges are different from those coming from a traditional Mulliken population analysis in that they are not summed up to the charge of the molecule under study. Again, 1) What do these charges mean? 2) What's the meaning of the summation? 3) Where do these numbers come from? 4) which are the bibliographic references? Thanks in advance for a kind consideration of this request. Best regards Dr. Daniel Glossman ***************************************************************************** Universidad Nacional de Lujan Departamento de Ciencias Basicas e-mail: glossman@overnet.com.ar Casilla de Correo 221 phone: (+54) 1 5533797 (6700) Lujan fax: (+54) 1 5539824 Republica Argentina **************************************************************************** ** From chemistry-request@www.ccl.net Thu Jan 7 09:02:44 1999 Received: from ganimedes.overnet.com.ar (ns1.overnet.com.ar [200.10.96.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA28613 Thu, 7 Jan 1999 09:02:42 -0500 (EST) Received: from carpincho.overnet.com.ar (carpincho.overnet.com.ar [200.10.96.19]) by ganimedes.overnet.com.ar (8.8.7/8.8.3) with ESMTP id LAA21894 for ; Thu, 7 Jan 1999 11:17:53 -0300 Received: from [200.16.162.253] ([200.16.162.253]) by carpincho.overnet.com.ar (8.8.8/8.8.5) with SMTP id LAA30668 for ; Thu, 7 Jan 1999 11:17:51 -0300 Message-Id: <3.0.6.16.19990107110058.12772ff4@pop.overnet.com.ar> X-Sender: dfa953uo@pop.overnet.com.ar X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (16) Date: Thu, 07 Jan 1999 11:00:58 To: chemistry@www.ccl.net From: "Dr. Daniel Glossman" Subject: Pop=Bonding calculation Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear netters: I have been doing some G94W calculations on several molecules with the POP=Bonding keyword, but I don't know how to do an interpretation of the results and the Gaussian 94 manual is not very informative in this respect. For example, after the title "... Condensed to atoms (all electrons..." I got a symmetric matrix with diagonal elements equal to zero. 1) What do the numbers mean? 2) Where do they come from? 3) Are they related to the so called bond order analysis? 4) Are there any bibliographic references for the calculation of these numbers? After that I got the total atomic charges. These charges are different from those coming from a traditional Mulliken population analysis in that they are not summed up to the charge of the molecule under study. Again, 1) What do these charges mean? 2) What's the meaning of the summation? 3) Where do these numbers come from? 4) which are the bibliographic references? Thanks in advance for a kind consideration of this request. Best regards Dr. Daniel Glossman ***************************************************************************** Universidad Nacional de Lujan Departamento de Ciencias Basicas e-mail: glossman@overnet.com.ar Casilla de Correo 221 phone: (+54) 1 5533797 (6700) Lujan fax: (+54) 1 5539824 Republica Argentina **************************************************************************** ** From chemistry-request@www.ccl.net Thu Jan 7 15:35:05 1999 Received: from bobino.sefmedia.com (www.sefmedia.com [207.164.6.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id PAA06434 Thu, 7 Jan 1999 15:35:03 -0500 (EST) Received: from ppp-annex-0139.mtl.total.net (ppp-annex-0139.mtl.total.net [205.205.116.121]) by bobino.sefmedia.com (NTMail 3.02.13) with ESMTP id ia016882 for ; Thu, 7 Jan 1999 15:35:01 -0500 Received: by zman with Microsoft Mail id <01BE3A52.DCC85B80@zman>; Thu, 7 Jan 1999 15:31:57 -0500 Message-ID: <01BE3A52.DCC85B80@zman> From: Bill Hayden To: Computational Chemistry List Subject: Latest edition of JCCG Date: Thu, 7 Jan 1999 15:31:56 -0500 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id PAA06435 Chemical Computing Group Inc. has just released the latest edition of its web site, "The Journal of the Chemical Computing Group" (http://www.chemcomp.com). Our new edition contains features on: * Overview of Molecular Operating Environment (MOE) Version 1998.10: Features of the newest version of CCG software * Exhaustive and Iterative Clustering of the Protein Databank: Improved homology identification and modeling is obtained by multiple-sequence and structural alignments computed from experimental structures * Molecular Builders: MOE provides a series of desktop builders which can be used to build small molecules, proteins, carbohydrates, as well as crystal structures In addition to its usual departments, there are a number of newly added ones: * About CCG * Products * Support & Training * In the News * Where We Will Be * Past JCCG Features * Japan We've also improved the overall look of our web site, which we hope you will enjoy and find more useful. http://www.chemcomp.com info@chemcomp.com