From chemistry-request@ccl.net Mon Sep 27 04:49:25 2004 Received: from smtp.uibk.ac.at (lmr1.uibk.ac.at [138.232.1.142]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8R9nOOB016972 for ; Mon, 27 Sep 2004 04:49:24 -0500 Received: from [138.232.38.84] (pc4-c727.uibk.ac.at [138.232.38.84]) by smtp.uibk.ac.at (8.12.10/8.12.10/F1) with ESMTP id i8RA08xm010029 for ; Mon, 27 Sep 2004 12:00:08 +0200 Message-ID: <4157E4D7.6010906^at^uibk.ac.at> Date: Mon, 27 Sep 2004 12:00:55 +0200 From: Thierry Langer Reply-To: langer^at^inteligand.com Organization: University of Innsbruck / Inte:Ligand GmbH User-Agent: Mozilla Thunderbird 0.6 (Windows/20040502) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry^at^ccl.net Subject: New: ilib diverse 1.0 library generator Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Score: -3.0 () RCV_SMTP_UIBK X-Scanned-By: MIMEDefang 2.42 at uibk.ac.at X-Spam-Status: No, hits=0.0 required=7.5 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 Colleagues, This is to announce our new software tool for generation of compound libraries starting from molecular fragment files. You may download the installation files for ilib diverse 1.0 which runs under MS Windows, Linux, AIX, Solaris, IRIX, and MacOS X > from our web-site at http://www.inteligand.com For obtaining a one month evaluation license free of any charge please register at the following URL: http://www.inteligand.com/cgi-bin/ilibdiverse/register.pl We would like to encourage you to try our new software and to get back to us with feedback ! With best regards TL ------------------------------------------------------ Dr. Thierry Langer, CEO Inte:Ligand Software-Entwicklungs- und Consulting GmbH. A-2344 Maria Enzersdorf, Clemens Maria Hofbauer-Gasse 6 Phone +43-6991-5075252 Fax +43-1-8174955-1371 Web http://www.inteligand.com ------------------------------------------------------ From chemistry-request@ccl.net Mon Sep 27 22:39:35 2004 Received: from mailwasher-b.lanl.gov (mailwasher.lanl.gov [192.65.95.54]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8S3dYqm020654 for ; Mon, 27 Sep 2004 22:39:34 -0500 Received: from mailrelay3.lanl.gov (mailrelay3.lanl.gov [128.165.4.104]) by mailwasher-b.lanl.gov (8.12.11/8.12.11/(ccn-5)) with ESMTP id i8S3oP5f013496 for ; Mon, 27 Sep 2004 21:50:26 -0600 Received: from t12mail.lanl.gov (t12mail.lanl.gov [128.165.22.99]) by mailrelay3.lanl.gov (8.12.11/8.12.11/(ccn-5)) with ESMTP id i8S3oKcY014342 for ; Mon, 27 Sep 2004 21:50:20 -0600 Received: from zinc.lanl.gov (zinc.lanl.gov [128.165.22.33]) by t12mail.lanl.gov (Postfix) with ESMTP id 8C2F53BA67 for ; Mon, 27 Sep 2004 21:43:13 -0600 (MDT) Date: Mon, 27 Sep 2004 21:50:20 -0600 (MDT) From: Artem Masunov X-X-Sender: amasunov)at(zinc.lanl.gov Reply-To: AMasunov)at(t12.LANL.gov To: chemistry)at(ccl.net Subject: semiempirical Raman spectra Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-PMX-Version: 4.6.0.99824 X-PMX-Version: 4.6.1.107272 X-Spam-Status: No, hits=0.0 required=7.5 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 All, We would like to simulate Raman spectra of some large molecules at AM1 level. Unfortunately, g03 does that numerically and the calculation is too heavy after 300 atoms. Does anyone know some software out there which has analytical second derivatives for Raman spectra intensities at semiempirical level? Thanks in advance, Artem -- ________________________________________________________ __ ___________Artem Masunov AMasunov)at(T12.LANL.gov / \ / __ __ \ www.t12.lanl.gov/home/amasunov / \/\ \ \ \ \ \ 505.665.2635, Fax:505.665.3909 / /\ \ \ \ \ \ \ \ Theoretical Division, MS B268 / ____ \ \ \ \ \ \ \ Los Alamos National Lab /__/\ _/\ _\ \ _\ \ _\ \ _\ Los Alamos NM 87545 \ _\/ \/__/\ __/\ __/\ __/ ____________________________ Let the beauty we love be what we do. -- Rumi Men are mortal; but ideas are immortal -- Walter Lippman From chemistry-request@ccl.net Tue Sep 28 09:00:14 2004 Received: from smtp2.ruc.dk (smtp2.ruc.dk [130.225.220.22]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8SE0CTS002211 for ; Tue, 28 Sep 2004 09:00:13 -0500 Received: by smtp2.ruc.dk (Postfix, from userid 1001) id B9A31238160; Tue, 28 Sep 2004 16:10:47 +0200 (CEST) Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by smtp2.ruc.dk (Postfix) with ESMTP id 3E67D2380F4 for ; Tue, 28 Sep 2004 16:10:46 +0200 (CEST) Received: from VIRGIL/SpoolDir by virgil.ruc.dk (Mercury 1.47); 28 Sep 04 16:10:46 +0100 Received: from SpoolDir by VIRGIL (Mercury 1.47); 28 Sep 04 16:10:37 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: chemistry.-at-.ccl.net Date: Tue, 28 Sep 2004 16:10:13 +0200 Subject: (Fwd) Re: CCL:configuration interaction Reply-To: spanget.-at-.ruc.dk Message-ID: <41598CE5.27843.F43EAC@localhost> Priority: normal X-mailer: Pegasus Mail for Windows (v4.01) X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net X-Spam-Report: X-Spam-Status: No, hits=0.2 required=7.5 tests=BAD_X_HEADERS autolearn=no version=2.61 X-Spam-Level: Dear Corinne! In general, the results of a CIS calculation strongly overestimate the transition energies. The situation is improved by inclusion of doubly excited configurations in the CI expansion, but the convergence of this expansion is very slow and the calculational effort increases dramatically. Anyway, CISD in Gaussian98 does not predict excited states. I suggest you try Time Dependent Density Functional Theory (TD DFT), f.ex. TD B3LYP. This model frequently leads to excellent predictions of electronic spectra within a reasonable computation time. See the recent papers by Fabian and coworkers for a discussion of the possibilities and a comparison of methods: J. Fabian, L.A. Diaz, G. Seifert, T. Niehaus, "Calculation of excitation energies of organic chromophores: a critical evaluation", J. Mol. Struct. (Theochem) 594 (2002) 41-53. J. Fabian, "Electronic excitation of sulfur-organic compounds - performance of time-dependent density functional theory", Theor. Chem. Acc. 106 (2001) 199-217. Yours, Jens >--< > Dear Netters, > > I try to study excited states of an organic molecule using G98. > I would like to find the energy of the four lower excited states. I use > CI. > > I did CIS and getthe information I wanted but with wrong values for the > energy of the excited states. so I would like to include double > substitutions in the calculation. I use the keyword CISD : I get the > total energy corrected by the CI but I could not get the energy of the > excited states. > Is it possible to have this information with G98? > Any advice for another code? > > thanks, bye, > C. > > Criez gratuitement votre Yahoo! Mail avec 100 Mo de stockage ! > Criez votre Yahoo! Mail > > Le nouveau Yahoo! Messenger est arrivi ! Dicouvrez toutes les nouveautis > pour dialoguer instantaniment avec vos amis. Tilichargez GRATUITEMENT > ici ! =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Office: +45 4674 2710 Department of Chemistry Fax: +45 4674 3011 Roskilde University (RUC) Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget.-at-.ruc.dk DK-4000 Roskilde, Denmark http://virgil.ruc.dk/~spanget =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@ccl.net Mon Sep 27 19:11:32 2004 Received: from smtp02.mrf.mail.rcn.net (smtp02.mrf.mail.rcn.net [207.172.4.61]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8S0BVqm009591 for ; Mon, 27 Sep 2004 19:11:31 -0500 Received: from 216-15-124-41.c3-0.smr-ubr3.sbo-smr.ma.cable.rcn.com ([216.15.124.41] helo=anick000) by smtp02.mrf.mail.rcn.net with smtp (Exim 3.35 #7) id 1CC5l4-0003Oj-00; Mon, 27 Sep 2004 20:22:18 -0400 Message-ID: <001701c4a50a$25072de0$297c0fd8.-at-.cable.rcn.com> From: "David J Anick" To: "Silviu Zilberman" , References: <41582A64.80802.-at-.Princeton.EDU> Subject: Re: CCL:optimization with internal coordinates Date: Mon, 27 Sep 2004 20:20:45 -0700 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 6.00.2800.1409 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 X-Spam-Status: No, hits=3.7 required=7.5 tests=FVGT_m_MULTI_ODD2, RCVD_IN_DYNABLOCK,RCVD_IN_SORBS 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 Silviu, Jon Baker is now the lead programmer for a small company started by Peter Pulay, called Parallel Quantum Solutions. The OPTIMIZE code and much more have been implemented in a suite of programs that PQS sells installed on parallel Linux boxes of 4 to 8 processors. I have been using their code for over a year and I consider it excellent. (I get no royalty for saying this. They earned my respect the hard way.) See the PQS web site, www.pqs-chem.com for details of their products. I believe they may still allow a trial download of a Windows version of the software, with a free license valid for 3 months. Jon Baker himself can be reached at baker.-at-.pqs-chem.com He and everyone else at the company have provided exemplary service. David Anick PhD MD david.anick.-at-.rcn.com ----- Original Message ----- From: "Silviu Zilberman" To: Sent: Monday, September 27, 2004 7:57 AM Subject: CCL:optimization with internal coordinates > Hi, > > I just recently came across a paper by Jon Baker, Alain Kessi and > Bernard Delley [J. Chem. Phys. 105(1), 192, (1996): "The generation and > use of delocalized internal coordinates in geometry optimization"] that > describes an efficient algorithm for geometry optimization in > delocalized internal coordinates. One of the references there is to a > suite of programs by J. Baker called OPTIMIZE, that carries out that > particular algorithm. I could not find on the web any trace of neither > the author, nor the computer code. I did find that it was incorporated > in two commercial products. > > 1. Does anyone has a pointer to the author of the code or the code itself? > 2. Are there free computer codes that implements that algorithm? > 3. Are there free computer codes that implement other internal > coordinates optimization, such as redundant internal coordinates method? > > Any suggestions are greatly appreciated, > Silviu. > > -- > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Zilberman Silviu, PhD > > 213 Frick Laboratory, > Department of Chemistry, > Princeton University > Princeton, NJ 08544, USA > > phone: 609-258-1834 > fax: 609-258-6746 > silviu.-at-.Princeton.EDU > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > > > > -= 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 Tue Sep 28 16:45:04 2004 Received: from hermes2.cf.ac.uk (hermes2.cf.ac.uk [131.251.0.113]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8SLj2TS029827 for ; Tue, 28 Sep 2004 16:45:03 -0500 Received: from maincf1p.cf.ac.uk ([131.251.4.20]) by hermes2.cf.ac.uk with esmtp (Exim 4.34) id 1CCPwr-00033n-CF for CHEMISTRY[at]ccl.net; Tue, 28 Sep 2004 22:55:49 +0100 Received: from Cardiff_University-MTA by MAINCF1P.cf.ac.uk with Novell_GroupWise; Tue, 28 Sep 2004 22:55:49 +0100 Message-Id: X-Mailer: Novell GroupWise Internet Agent 6.5.1 Date: Tue, 28 Sep 2004 22:55:24 +0100 From: "Dimitrios Vlachakis" To: Subject: mutant proteins.... Mime-Version: 1.0 x-priority: 1 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Disposition: inline X-Spam-Status: No, hits=5.5 required=7.5 tests=ALUSSINAN_5,IMPRONONCABLE_1, NO_RDNS2,X_PRIORITY_HIGH autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net ** High Priority ** Dear Holly, first of all I will asume that you are looking for some freeware. The most user friendly (in terms of installation and actually using the software is the Deep View Swiss-PdbViewer. It runs for all major platforms (mac 9&10, windows, linux and iris) and installing it just involves hitting the Ok button a few times. All you have to do then is to load your protein.pdb file, select the amino acid you want to mutate and mutate to another on from a list (all with the mouse). The software can be found here: http://www.expasy.org/spdbv/ And a tutorial on protein mutation here: http://www.expasy.org/spdbv/text/mutation.htm A quick comment though: I do not think it is very wise to do mutate amino acids in a protein using freeware. And there is nothing wrong with freeware, but it is not up to the job (most of the times). Mutating an amino acid with any piece of software involves the substitution of the original side chain of the aa with the one of the new aa. That is quite easy to do and is the easiest part of the whole mutation job. The problem is how viable and realistic and mutant protein is. The only way to fix that is to minimise energetically the protein, so that the energy will drop and the protein will adopt a more stable conformation. Now, doing that with freeware is simply IMPOSSIBLE! Deep View has implemented a minimisation algorithm, but it is very poor especailly when dealing with proteins. It uses the GROMOS 43B1 force field that is only good enough to make room for new (potentially larger) amino acids. So, it will get stuck in a local minima as it it will not be able to by pass through high energy barriers. So, i suggest, that you should either get your hands on a decent software package that can do both mutating and minimising in a proper scientific way (such as Sybyl, Moe, hyperchem etc) or if you are going to use freeware to do the mutating part (such as Deep Blue) find a reliable minimising package. a 30 day evaluation of hyperchem is available from here: (http://www.hyper.com) Hope that helps, Dimitrios Vlachakis PhD student in Molecular Modelling Medicinal Chemistry Group Welsh School of Pharmacy Cardiff University Redwood Building King Edward VII Avenue CF10 3XF Cardiff Wales, UK tel. +44 2920 877221 tel. +44 2920 874551 (lab) fax. +44 2920 874537 ................................................................................... From chemistry-request@ccl.net Mon Sep 27 17:01:18 2004 Received: from web52004.mail.yahoo.com (web52004.mail.yahoo.com [206.190.39.60]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i8RM1Gqm002660 for ; Mon, 27 Sep 2004 17:01:17 -0500 Message-ID: <20040927221203.97376.qmail~at~web52004.mail.yahoo.com> Received: from [128.112.141.35] by web52004.mail.yahoo.com via HTTP; Mon, 27 Sep 2004 15:12:03 PDT Date: Mon, 27 Sep 2004 15:12:03 -0700 (PDT) From: Konstantin Kudin Subject: aligning structures via vector products - any good methods? To: chemistry~at~ccl.net In-Reply-To: <415827BD.3080907~at~Princeton.EDU> MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Spam-Status: No, hits=1.0 required=7.5 tests=IMPRONONCABLE_1 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 there, I would like to align 2 structures via rotating one of them such that the sum of vector products between them is 0. More specifically: \sum_i m_i (r_1i x r_2i) = 0 Does anyone know of a good method that does that? Thanks! Kostya P.S. One can also align things via list squares fit by minimizing {\sum_i m_i |r_1i - r_2i|^2}, but this is not what I need. The reference for this method is: S. K.Kearsley, Acta Cryst. A45, 208 (1989). http://www.ccl.net/cca/software/SOURCES/FORTRAN/fitest/index.shtml __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From chemistry-request@ccl.net Tue Sep 28 17:21:06 2004 Received: from smtp.ucla.edu (smtp.ucla.edu [169.232.46.138]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8SML5TS031315 for ; Tue, 28 Sep 2004 17:21:06 -0500 Received: from mail.ucla.edu (mail.ucla.edu [169.232.47.135]) by smtp.ucla.edu (8.12.11/8.12.11) with ESMTP id i8SMVu9e005096 for ; Tue, 28 Sep 2004 15:31:56 -0700 Received: from [137.78.33.197] (varies04012101237.jpl.nasa.gov [137.78.33.197]) (authenticated bits=0) by mail.ucla.edu (8.13.1/8.13.1) with ESMTP id i8SMVpeu031493 for ; Tue, 28 Sep 2004 15:31:56 -0700 Message-ID: <4159E657.7010501|at|ucla.edu> Date: Tue, 28 Sep 2004 15:31:51 -0700 From: Douglas Sievers User-Agent: Mozilla Thunderbird 0.6 (X11/20040708) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry|at|ccl.net Subject: Need programs for calculating band-structure in 1-dimension systems References: In-Reply-To: Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Probable-Spam: no X-Spam-Hits: 0 X-Scanned-By: smtp.ucla.edu X-Spam-Status: No, hits=0.0 required=7.5 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 CCLers, I need to perform some band structure calculations on 1-dimensional systems. Does anyone know any FREE programs available for this? (at least, they must be free for academic or non-commercial license). I would prefer programs that use LCAO methods instead of plane-waves. I could use plane-wave methods and project the result onto atomic orbitals using CPMD, but I'm unfimiliar with the intricacies of plane-wave methods (that is how the result varies with cut-off energy, etc.). Thank you all. I will post a summary of the results at a later date. Doug Sievers From chemistry-request@ccl.net Tue Sep 28 12:28:08 2004 Received: from ds20.mpi-muelheim.mpg.de (ds20e.mpi-muelheim.mpg.de [192.108.70.44]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8SHS6TS017078 for ; Tue, 28 Sep 2004 12:28:07 -0500 Received: from [172.17.5.20] (mcsenn.mpi-muelheim.mpg.de [172.17.5.20]) by ds20.mpi-muelheim.mpg.de (8.12.10/8.12.8) with ESMTP id i8SHcucY126017 for ; Tue, 28 Sep 2004 19:38:56 +0200 (MEST) Mime-Version: 1.0 (Apple Message framework v619) Message-Id: <4B117E43-1175-11D9-9EBF-000A95DBD3F8|at|mpi-muelheim.mpg.de> Content-Type: text/plain; charset=ISO-8859-1; delsp=yes; format=flowed To: CCL From: Hans Martin Senn Subject: Origin of dipole moment in Gaussian Date: Tue, 28 Sep 2004 19:39:05 +0200 X-Mailer: Apple Mail (2.619) X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT 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 i8SHS8TS017084 Dear all This question is almost embarrassing, but I was unable to find a definite statement as to the choice of origin of the dipole moment in Gaussian 03's output. I have come across hints for both the centre of mass and the centre of nuclear charges. Can anybody provide me with an authoritative answer? Best regards Hans ........................................................................ . Dr. Hans Martin Senn Max-Planck-Institut f|r Kohlenforschung Kaiser-Wilhelm-Platz 1 Phone +49 (0)208 306 2163 D-45470 M|lheim an der Ruhr Fax +49 (0)208 306 2996 Germany E-mail senn|at|mpi-muelheim.mpg.de From chemistry-request@ccl.net Tue Sep 28 07:46:56 2004 Received: from pernis.its.uu.se (pernis.its.uu.se [130.238.4.153]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8SCktTS026988 for ; Tue, 28 Sep 2004 07:46:55 -0500 Received: by pernis.its.uu.se (Postfix, from userid 205) id 1743FFA2; Tue, 28 Sep 2004 14:57:43 +0200 (MSZ) Received: from pernis.its.uu.se(127.0.0.1) by pernis.its.uu.se via virus-scan id s339; Tue, 28 Sep 04 14:57:39 +0200 Received: from [130.238.236.136] (kemi136.kemi.uu.se [130.238.236.136]) (using TLSv1 with cipher RC4-SHA (128/128 bits)) (No client certificate requested) by pernis.its.uu.se (Postfix) with ESMTP id 7B89517049 for ; Tue, 28 Sep 2004 14:57:39 +0200 (MSZ) Mime-Version: 1.0 (Apple Message framework v619) Content-Transfer-Encoding: 7bit Message-Id: Content-Type: text/plain; charset=US-ASCII; format=flowed To: chemistry{at}ccl.net From: Torben Rasmussen Subject: CCL:Hydrophobic surface area Date: Tue, 28 Sep 2004 15:03:00 +0200 X-Mailer: Apple Mail (2.619) X-Spam-Status: No, hits=0.0 required=7.5 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, I am looking for programs/algorithms/approaches to evaluate hydrophobic surface AND surface area for, primarily, organic molecules. Both free and commercial programs, suitable for a small research budget, are of interest. Pointers to literature discussing this subject will also be most appreciated! I will summarize to the list. Thanks! Torben. -- Torben Rasmussen Uppsala University Department of Organic Chemistry E-mail: Torben.Rasmussen{at}kemi.uu.se From chemistry-request@ccl.net Tue Sep 28 16:22:34 2004 Received: from sandmail01.sd.accelrys.com (fw1.sd.accelrys.com [209.120.169.30]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8SLMXTS029070 for ; Tue, 28 Sep 2004 16:22:33 -0500 To: CHEMISTRY_at_ccl.net Subject: CCL: Description of a Lebedev Grid MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.5.1 January 21, 2004 Message-ID: From: Jeff Nauss Date: Tue, 28 Sep 2004 14:33:30 -0700 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.5.2|June 01, 2004) at 09/28/2004 02:33:45 PM, Serialize complete at 09/28/2004 02:33:45 PM Content-Type: multipart/alternative; boundary="=_alternative 0076699C88256F1D_=" X-Spam-Status: No, hits=1.3 required=7.5 tests=HTML_20_30,HTML_MESSAGE, MK_BAD_HTML_04 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multipart message in MIME format. --=_alternative 0076699C88256F1D_= Content-Type: text/plain; charset="US-ASCII" I am seeking a very basic non-mathematical description of a Lebedev angular grid in English. Every hit I can find in the literature or web is either in Russian or assumes the reader knows what the grid is. Any reference or website will be useful. Thanks, Jeff -- Jeffrey L. Nauss, Ph.D. Lead Training Scientist Accelrys 9685 Scranton Road San Diego, CA 92121-1761 Phone: 858-799-5555 Fax: 858-799-5100 E-mail: jnauss_at_accelrys.com http://www.accelrys.com/training --=_alternative 0076699C88256F1D_= Content-Type: text/html; charset="US-ASCII"
I am seeking a very basic non-mathematical description of a Lebedev angular grid in English.  Every hit I can find in the literature or web is either in Russian or assumes the reader knows what the grid is.

Any reference or website will be useful.

Thanks,
Jeff
--
Jeffrey L. Nauss, Ph.D.
Lead Training Scientist

Accelrys
9685 Scranton Road
San Diego, CA 92121-1761

Phone: 858-799-5555
Fax: 858-799-5100
E-mail: jnauss_at_accelrys.com
http://www.accelrys.com/training
 --=_alternative 0076699C88256F1D_=--