From chemistry-request@server.ccl.net Mon Apr 2 09:32:00 2001 Received: from pump3.york.ac.uk ([144.32.128.131]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f32DVxD06276 for ; Mon, 2 Apr 2001 09:31:59 -0400 Received: from rocketmail.com (benny.york.ac.uk [144.32.180.37]) by pump3.york.ac.uk (8.10.2/8.10.2) with ESMTP id f32DSwq07366 for ; Mon, 2 Apr 2001 14:28:58 +0100 (BST) Message-ID: <3AC87F96.5060509@rocketmail.com> Date: Mon, 02 Apr 2001 14:33:10 +0100 From: Meike Reinhold Reply-To: m.reinhold@rocketmail.com User-Agent: Mozilla/5.0 (Windows; U; WinNT4.0; en-GB; m18) Gecko/20010131 Netscape6/6.01 X-Accept-Language: en,de MIME-Version: 1.0 To: chemistry Subject: MO of C6F6 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Could anybody point me to a reference about molecular orbital calculations of C6F6 (gas phase).
i would be very grateful and am sorry if this is slightly off topic.
Meike
From chemistry-request@server.ccl.net Mon Apr 2 04:27:53 2001 Received: from sphmraaa.compuserve.com ([149.174.177.156]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f328RrD03914 for ; Mon, 2 Apr 2001 04:27:53 -0400 Received: (from mailgate@localhost) by sphmraaa.compuserve.com (8.9.3/8.9.3/SUN-REL-1.3) id EAA04464 for chemistry@ccl.net; Mon, 2 Apr 2001 04:24:53 -0400 (EDT) Sender: hayden@chemcomp.com Received: from taz (sfr-tgn-sff-vty1.as.wcom.net [216.192.8.1]) by sphmraaa.compuserve.com (8.9.3/8.9.3/SUN-REL-1.3) with SMTP id EAA04439 for ; Mon, 2 Apr 2001 04:24:49 -0400 (EDT) Message-ID: <001701c0bb4e$e2a6cf80$9a0101c0@chemcomp.com> From: "Bill Hayden" To: Subject: New Edition of JCCG Date: Mon, 2 Apr 2001 04:26:51 -0400 Organization: Chemical Computing Group MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 The Journal of the Chemical Computing Group - JCCG (CCG's web site) has posted a new "edition". Included are articles on: 1. Protein Structure and Family Data in MOE 2001.01: The contents of the MOE structural family database are summarized, and compared to the protein families and superfamilies in the SCOP. The new capabilities of MOE's PDB reader are also summarized. 2. Locating Binding Sites in Protein Structures: A methodology is presented for locating candidate active sites in protein structures. The method is based upon alpha shape analysis of 3D protein coordinates. 3. Probabilistic Receptor Potentials: A methodology is presented for determining the preferred locations of ligand atoms when given the 3D coordinates of a receptor. The approach is based upon fitting experimental data with analytical probability distributions. In additon, you can find information on MOE - the Molecular Operating Environment, Company Background and past articles and features. Bill Hayden Vice President, Sales & Marketing CHEMICAL COMPUTING GROUP hayden@chemcomp.com phone - (514) 393 1055 ext. 27 fax - (514) 874 9538 http://www.chemcomp.com From chemistry-request@server.ccl.net Mon Apr 2 04:35:06 2001 Received: from sphmraaa.compuserve.com ([149.174.177.156]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f328Z6D03948 for ; Mon, 2 Apr 2001 04:35:06 -0400 Received: (from mailgate@localhost) by sphmraaa.compuserve.com (8.9.3/8.9.3/SUN-REL-1.3) id EAA06337 for chemistry@ccl.net; Mon, 2 Apr 2001 04:32:06 -0400 (EDT) Sender: hayden@chemcomp.com Received: from taz (sfr-tgn-sff-vty1.as.wcom.net [216.192.8.1]) by sphmraaa.compuserve.com (8.9.3/8.9.3/SUN-REL-1.3) with SMTP id EAA06283 for ; Mon, 2 Apr 2001 04:32:03 -0400 (EDT) Message-ID: <004401c0bb4f$e58b5c60$9a0101c0@chemcomp.com> From: "Bill Hayden" To: Subject: Winners of the CCG-COMP (ACS) Excellence Awards Announced Date: Mon, 2 Apr 2001 04:35:14 -0400 Organization: Chemical Computing Group MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 SAN DIEGO/MONTREAL, April 2, 2001 ---- The American Chemical Society's (ACS) Division of Computers and Chemistry (COMP) and Chemical Computing Group (CCG), are pleased to announce the winners of the CCG Excellence Awards for the Spring ACS National Meeting, to be held in San Diego, CA, from April 1-5, 2001. In alphabetical order, the winners are: Gregory W. Kauffman for the paper entitled "Quantitative Structure-Activity Relationship Models for the Prediction of Selective Cyclooxygenase-2 Inhibition". Co-author of the paper is Peter C. Jurs. Mr. Kauffman is a graduate student in Peter Jurs' labs in the Department of Chemistry, Pennsylvania State University, University Park, PA. Larry O. Lockwood, Jr. for the paper entitled "Comparison of Genetic Algorithm-Based Descriptor Selection Methods for QSAR". Co-authors of the paper are Mark J. Embrechts, Curt M. Breneman, and Kristin P. Bennett. Mr. Lockwood is a graduate student in Curt Breneman's labs in the Department of Chemistry, Rennselaer Polytechnic Institute, Troy, NY. C. Matthew Sundling for his paper entitled "Advances in Electronic Property-encoded Molecular Shape Descriptors". Co-author of the paper is Curt M. Breneman. Mr. Sundling is a graduate student in Curt Breneman's labs in the Department of Chemistry, Rennselaer Polytechnic Institute, Troy, NY. The CCG Excellence Awards have been created to stimulate graduate student participation in COMP Division activities (symposia and poster sessions) at ACS National Meetings. Winners will receive a one-year software license of CCG's MOE (Molecular Operating Environment) for their academic research groups, in addition to travel reimbursements. Awardees are chosen on the basis of the quality and significance of the research to be presented and the strength of the supporting materials. Please join us in congratulating the winners of the CCG Excellence Awards for the San Diego ACS Meeting. We will present the awards at the COMP Poster Session (Tuesday, 7:00-10:00 PM, Sails Pavilion in the San Diego Convention Center). CONTACT: Bill Hayden Vice President - Sales & Marketing Chemical Computing Group 514 393 1055 - phone 514 874 9538 - fax hayden@chemcomp.com From chemistry-request@server.ccl.net Mon Apr 2 14:31:33 2001 Received: from cersa.admu.edu.ph ([208.160.249.158]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f32IVUD08327 for ; Mon, 2 Apr 2001 14:31:30 -0400 Received: from localhost (chair@localhost) by cersa.admu.edu.ph (8.9.3/8.9.3) with ESMTP id CAA16141 for ; Tue, 3 Apr 2001 02:35:15 +0800 Date: Tue, 3 Apr 2001 02:35:15 +0800 (PHT) From: Jess Emerson Uy - ACENT Chairperson Reply-To: Jess Emerson Uy To: chemistry@ccl.net Subject: NWchem installation on linux cluster Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII hi everyone, I tried to search on the list archives regarding nwchem and it only outputed 4 results and none solved my question. Anyway, I'm wondering if anyone knows where I could find instructions on installing NWchem on a linux cluster? Can anyone help me? -------------------------------------- Jess Emerson L. Uy Ateneo Cervini-Eliazo Networks (ACENT) email : j.uy@technologist.com web : http://cersa.admu.edu.ph/ phone : 63(2)4266001-5925/5904 It is the quality rather than the quantity that matters. - Lucius Annaeus Seneca (4 B.C. - A.D. 65) From chemistry-request@server.ccl.net Mon Apr 2 15:20:52 2001 Received: from cranc02.cra.canon.com ([205.227.186.66]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f32JKqD08634 for ; Mon, 2 Apr 2001 15:20:52 -0400 Received: by cranc02.cra.canon.com with Internet Mail Service (5.5.2653.19) id ; Mon, 2 Apr 2001 12:20:52 -0700 Message-ID: <3FD2BCBD9153D41192B100C04F1FD832067E37@cranc02.cra.canon.com> From: "Thoms, Travis" To: "Computational Chemistry List (E-mail)" Subject: fluorescence and phosporescence Date: Mon, 2 Apr 2001 12:20:46 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" Greetings: I hope this question is not too far off-topic; it does actually relate to my feeble attempts at modeling fluorescent and phosporescent materials. I have reviewed a couple of physical chemistry books concerning these two topics, and to be quite honest, either they have not explained it well, or I am missing the big picture. If you don't mind, I would like to explain to you what I think is going on, and then you could correct me, or refer me to some good sources to set me straight. Fluorescence: A photon comes in and excites a molecule in a ground state (are most ground states "singlet states"?) to an excited state (I am assuming that one cannot excite to a triplet state). There is a percentage or probability that this excited state will relax back down to the ground state by emissive means, emitting a photon of light that is smaller than the homo-lumo band gap of the ground state molecule. The molecule can also lose its energy through non-emissive means such as heat. The energy cannot move from the excited singlet state to a lower energy triplet state due to the need to conserve momentum. Phosphorescence: Exitation occurs as above, except energy in this case is allowed to move from the excited singlet state to a lower energy triplet state through intersystem crossing (which was forbidden in the previous scenario). The triplet state in turn can relax to the (singlet?) ground state via emission because of spin orbital coupleing with the heavy nucleus). Does this sound right? Have I left something out which is important? Thanks. Travis Thoms Research Associate Canon R&D Center Americas. inc. Telephone: 1-408-468-2864 Facsimile:1-408-468-2810 tthoms@cra.canon.com From chemistry-request@server.ccl.net Mon Apr 2 15:21:19 2001 Received: from magnum.cooper.edu ([199.98.16.4]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f32JLJD08646 for ; Mon, 2 Apr 2001 15:21:19 -0400 Received: from robin.cooper.edu by magnum.cooper.edu with SMTP id AA11786 (5.65c/IDA-1.4.4 for ); Mon, 2 Apr 2001 15:18:28 -0400 Received: from localhost by robin.cooper.edu (SMI-8.6/SMI-SVR4) id PAA06541; Mon, 2 Apr 2001 15:18:17 -0400 Date: Mon, 2 Apr 2001 15:18:17 -0400 (EDT) From: "Robert Q. Topper" To: chemistry@ccl.net Cc: TOPPER ROBERT Subject: Welcome to ECCC7! Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII WELCOME TO ECCC7 AND OPENING REMARKS On behalf of the ECCC7 Scientific Organizing Committee, the ECCC7 Web Organizing Committtee, Chris Lent, Bob Hopkins and myself, it is my pleasure to welcome everyone to the 7th Electronic Computational Chemistry Conference at http://eccc7.cooper.edu . Feel free to browse ECCC7 over the course of the weeks to come. Comment on, and ask questions about, individual "posters" as you see fit. PLEASE participate in discussions, and feel free to ask any question, no matter how small. Please use http://eccc7.cooper.edu to post ALL comments and email about ECCC7 from now on, using your DISCUS username and password. PLEASE DO NOT COMMENT OR RESPOND TO COMMENTS BY EMAIL. They will just end up going to my personal mail box, and I will go crazy trying to deal with them (if I get swamped I may just have to delete them all). As a reminder, the conference schedule will be as follows: April 2, 2001 - Conference begins April 19, 2001 - Interactive Session begins April 26, 2001 - Interactive Session ends April 30, 2001 - Conference ends During the "interactive session," all authors are responsible for checking their contribution's discussion section frequently and responding to all questions online WITHIN 24 HOURS OF THEIR POSTING (more or less). This is as interactive as a conference spanning more than 17 countries, 11 U.S. states, and almost every time zone is going to get (at least for now). There will be no "chat sessions" in this year's ECCC. At this time I would like to acknowledge Eleanor Baum, Dean of Cooper Union's School of Engineering, who provided the majority of the funding for ECCC7. In the spirit of Cooper Union's "tuition-free" policy, ECCC is still free and will remain that way because of her enthusiastic support. We would welcome any donations in support of future ECCC's. I would also like to single out two members of the WOC; Dominic Coluccio, who has led our web development team from its inception, and Heather Hauck, who implemented the DISCUS PRO interface, designed the "look and feel" of the board, and worked with Dominic to get everyone's submissions up and running online. ECCC7 would not be happening without their efforts. It's my pleasure to recognize the Scientific Organizing Committee members (Dave Ferguson, Francis Muguet, Yi-Ping Liu, Jan Gershom Martin and Mark Tuckerman) for their efforts in ensuring the high quality of this year's presentations. In addition, I would like to recognize Steve Bachrach, the originator of ECCC, for talking me into doing this in the first place. Thanks, Steve, from all of us. And let us not forget Jan Labanowski, founder and organizer of the Computational Chemistry List (http://www.ccl.net), which made the ECCC7 announcements possible. CCL needs and deserves all of our support. Finally, I want to thank the authors for all of their patience and hard work, without whom ECCC7 would not be possible. Let's have a great meeting! Robert Topper Chair, ECCC7 Scientific Organizing Committee The Cooper Union for the Advancement of Science and Art New York, NY USA ***************************************************************************** http://www.cooper.edu/engineering/chemechem/ ***************************************************************************** From chemistry-request@server.ccl.net Mon Apr 2 16:02:07 2001 Received: from relay.pnl.gov ([130.20.128.34]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f32K27D08862 for ; Mon, 2 Apr 2001 16:02:07 -0400 Received: from vscan1.pnl.gov ([130.20.64.64]) by pnl.gov (PMDF V5.2-33 #42505) with SMTP id <01K1XB9Q94D28WZXT6@pnl.gov> for chemistry@ccl.net; Mon, 2 Apr 2001 12:59:01 PDT Received: from 130.20.128.21 by vscan1.pnl.gov (InterScan E-Mail VirusWall NT) ; Mon, 02 Apr 2001 11:58:59 -0700 (Pacific Daylight Time) Received: by PNLMSE1.pnl.gov with Internet Mail Service (5.5.2650.21) id ; Mon, 02 Apr 2001 12:58:58 -0700 Date: Mon, 02 Apr 2001 12:58:53 -0700 From: "Windus, Theresa L" Subject: RE: NWchem installation on linux cluster To: "'Jess Emerson Uy - ACENT Chairperson'" , chemistry@ccl.net Message-id: <29E6E93D92576F4DB85FE89FF2C23F44824BBD@pnlmse03.pnl.gov> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset="ISO-8859-1" Dear Jess, Please read the INSTALL directions that come with the distribution. Also, there are several other places that you can get this type of information: The NWChem FAQ page: http://www.emsl.pnl.gov:2080/docs/nwchem/support/NWChem_FAQ.html The nwchem-users list archives: http://www.emsl.pnl.gov:2080/docs/nwchem/nwchem-support/ Sending an email to the nwchem-users list itself: more info at http://www.emsl.pnl.gov:2080/docs/nwchem/support/support.html Hope this helps, Theresa Windus HPCCG Pacific Northwest National Laboratory http://www.emsl.pnl.gov/pub/docs/nwchem > -----Original Message----- > From: Jess Emerson Uy - ACENT Chairperson > [mailto:chair@cersa.admu.edu.ph] > Sent: Monday, April 02, 2001 11:35 AM > To: chemistry@ccl.net > Subject: CCL:NWchem installation on linux cluster > > > hi everyone, > > I tried to search on the list archives regarding nwchem and it only > outputed 4 results and none solved my question. Anyway, I'm > wondering if > anyone knows where I could find instructions on installing NWchem on a > linux cluster? Can anyone help me? > > -------------------------------------- > Jess Emerson L. Uy > Ateneo Cervini-Eliazo Networks (ACENT) > email : j.uy@technologist.com > web : http://cersa.admu.edu.ph/ > phone : 63(2)4266001-5925/5904 > > It is the quality rather than the quantity that matters. > - Lucius Annaeus Seneca (4 B.C. - A.D. 65) > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | > CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: > gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | > Jan: jkl@ccl.net > > > > > From chemistry-request@server.ccl.net Mon Apr 2 17:29:44 2001 Received: from france.chem.duke.edu ([152.3.169.99]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f32LTiD09232 for ; Mon, 2 Apr 2001 17:29:44 -0400 Received: from primo.chem.duke.edu (primo.chem.duke.edu [152.3.170.1]) by france.chem.duke.edu (8.9.3/8.9.3) with ESMTP id RAA24720 for ; Mon, 2 Apr 2001 17:29:44 -0400 (EDT) Received: from localhost (hong@localhost) by primo.chem.duke.edu (8.9.3+Sun/8.9.1) with ESMTP id RAA24854 for ; Mon, 2 Apr 2001 17:29:44 -0400 (EDT) X-Authentication-Warning: primo.chem.duke.edu: hong owned process doing -bs Date: Mon, 2 Apr 2001 17:29:43 -0400 (EDT) From: Hong Jiang To: chemistry@ccl.net Subject: Gram-Schmidt orthogonalization algorithms Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I need to use Gram-Schmidt orthogonalization of three dimensional wave functions in my work. It's said in "Numerical Recipes" that naive Gram-Schmidt orthogonalization is terrible, and that singular value decomposition (SVD) method can serve as an alternative to G-S method. I wonder whether there are some stable numerical algorithms which is a straightforward modification to G-S algorithms. Are there any other alternative orthogonalization methods which are conceptually simpler than SVD? Since the wave functions in my work are not necessarily symmetric, it seems that conventional methods for symmetric matrix are not valid to my system. Thanks for considerations! Hong Jiang From chemistry-request@server.ccl.net Mon Apr 2 18:52:17 2001 Received: from cornell.edu ([132.236.56.6]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f32MqHD09502 for ; Mon, 2 Apr 2001 18:52:17 -0400 Received: from cornell.edu ([132.236.170.133]) by cornell.edu (8.9.3/8.9.3) with ESMTP id SAA15974 for ; Mon, 2 Apr 2001 18:52:18 -0400 (EDT) Message-ID: <3AC9029A.2F6612FE@cornell.edu> Date: Mon, 02 Apr 2001 18:52:10 -0400 From: "J. D. Gans" X-Mailer: Mozilla 4.76 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: PrestoPlot: New version 1.06 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit PrestoPlot: An interactive, freely available 2D plotting tool for Win32 Platforms. New features include: (*) Plot animation. (*) A LaTeX based text editor. (*) An API (C/C++) for plotting data from both console and windows based applications. (*) Plot creation by copying data from spreadsheets and text editors and pasting into PrestoPlot. Source code and executable available from http://lancelot.bio.cornell.edu/jason/presto.html. J.D. Gans Shalloway Lab Cornell University