From parthi@aero.iisc.ernet.in Tue Mar 4 03:26:58 1997 Received: from sangam.ncst.ernet.in for parthi@aero.iisc.ernet.in by www.ccl.net (8.8.3/950822.1) id DAA24490; Tue, 4 Mar 1997 03:17:12 -0500 (EST) Received: from iisc.ernet.in (iisc.ernet.in [144.16.64.3]) by sangam.ncst.ernet.in (8.7.5) with SMTP id NAA03596 for ; Tue, 4 Mar 1997 13:52:47 +0530 (GMT+05:30) Received: from aero.iisc.ernet.in by iisc.ernet.in (ERNET-IISc/SMI-4.1) id NAA17169; Tue, 4 Mar 1997 13:46:40 +0530 Received: by aero.iisc.ernet.in (ERNET-IISc/SMI-4.1) id AA17503; Tue, 4 Mar 1997 13:44:09 -0500 Date: Tue, 4 Mar 1997 13:44:08 -0500 (GMT) From: S Parthiban To: chemistry@www.ccl.net Subject: MPEG files In-Reply-To: <9702260605.AA08141@hermes.fju.edu.tw> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters: I would appreciate receiving ftp sites...from where i would like to download the MPEG files related to chemistry.. Thanks in advance parthi From asit@hartree.quantchem.kuleuven.ac.be Tue Mar 4 04:26:59 1997 Received: from hartree.quantchem.kuleuven.ac.be for asit@hartree.quantchem.kuleuven.ac.be by www.ccl.net (8.8.3/950822.1) id DAA24523; Tue, 4 Mar 1997 03:26:58 -0500 (EST) Received: from localhost by hartree.quantchem.kuleuven.ac.be with SMTP id AA39812 (5.67c/IDA-1.5 for ); Tue, 4 Mar 1997 09:27:04 +0100 Date: Tue, 4 Mar 1997 09:27:04 +0100 (NFT) From: Asit Chandra To: chemistry@www.ccl.net Subject: information on CIS Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Friends, I will be happy to get informations about the performance of CIS (implemented in Gaussian-94) for the calculation of excited state energy and geometry. Thanks in advance, -- Asit Chandra ********************************************************************** Dr. Asit kumar Chandra Laboratory of Quantum Chemistry Dept. of Chemistry University of Leuven Celestijnenlaan 200F B-3001 Leuven, Belgium e-mail: asit@hartree.quantchem.kuleuven.ac.be Ph: 0032-16-327599 Fax: 0032-16-327992 ********************************************************************* From qfsaulo@usc.es Tue Mar 4 04:29:12 1997 Received: from uscmail.usc.es for qfsaulo@usc.es by www.ccl.net (8.8.3/950822.1) id EAA24737; Tue, 4 Mar 1997 04:09:16 -0500 (EST) Received: by uscmail.usc.es (5.67b/1.34) id AA11258; Tue, 4 Mar 1997 10:09:00 +0100 Date: Tue, 4 Mar 1997 10:09:00 +0100 (MET) From: Saulo Vazquez Rodriguez To: Thorsten Koch Cc: CCL Subject: Re: CCL:Aromaticity In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Thorsten: The following references can be useful fot you, although they are not very recent: 1. S.A. Vazquez, J.S. Andrews, C.W. Murray, R.D. Amos and N.C. Handy, J. Chem. Soc. Perkin Trans. 2 (1992) 889. 2. T.J. Lee, J.E. Rice, R.B. Remington and H.F. Schaefer, Chem. Phys. Lett., 150 (1988) 63, and previous papers. Best regards, Saulo A. Vazquez On Mon, 3 Mar 1997, Thorsten Koch wrote: > > Dear CClers! > > At the moment I am doing calculations which have to do with aromaticity. > Is anyone in the CCL community aware of any recent references or reviews > on what aramaticity actually is and how it can be defined and/or computed > and/or measured? The articles I read about this topic are mainly from the > 70's. > Any help will be appreciated. > > Bye, Thorsten > > > > /-----------------------------------------------------------------\ > | Thorsten Koch | > | Institut fuer Physikalische Chemie II der Universitaet zu Koeln | > | Luxemburger Str. 116, 50939 Koeln, Germany | > | acp37@.uni-koeln.de | > | Tel. +49 [0]221 470 4816 | > \-----------------------------------------------------------------/ > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: acp37@rs1.rrz.Uni-Koeln.DE > -- Original Sender From: Address: acp37@rs1.rrz.Uni-Koeln.DE > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From rgab@proteus.co.uk Tue Mar 4 05:27:00 1997 Received: from petersgate.proteus.co.uk for rgab@proteus.co.uk by www.ccl.net (8.8.3/950822.1) id EAA24887; Tue, 4 Mar 1997 04:28:04 -0500 (EST) Received: from Icthus.proteus.co.uk (Icthus [193.115.24.114]) by petersgate.proteus.co.uk (8.6.12/8.6.6) with ESMTP id JAA08125; Tue, 4 Mar 1997 09:10:59 GMT Message-Id: <199703040910.JAA08125@petersgate.proteus.co.uk> From: Richard Bone Date: Tue, 4 Mar 1997 09:04:45 GMT To: jeff@bnpi.com Subject: AIMPAC plotting Cc: CHEMISTRY@www.ccl.net I have already tried sending the message below to 'jeff@bnpi.com' and 'jeff@jeff.bnpi.com' but it's bounced. Following the message to CCL, I'm resending it. Richard Bone ====================================================================== You might want to contact Dr. Paul Popelier at UMIST, UK. He has a separate program, 'MORPHY' which produces PostScript output instead of redirecting data to a plotter. It is very good and should be virtually platform- independent; I ran it on SGI machines quite a lot. If you check out papers (co-)authored by P.L.A. Popelier since 1993 you'll see examples of the output. There are further examples in ... Bone and Bader, J. Phys. Chem., 100 (26), 10892 - 10911 You can e-mail Popelier at pla@umist.ac.uk for more information. Yours, Richard Bone ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | Richard G. A. Bone, Ph.D. | | | Senior Computational Chemist | | | Proteus Molecular Design Ltd. | Tel: +44 (0)1625 500555 | | Lyme Green Business Park | Fax: +44 (0)1625 500666 | | Macclesfield, Cheshire | Email: rgab@proteus.co.uk | | United Kingdom SK11 0JL | Web: http://www.proteus.co.uk | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From Jeffrey.Gosper@brunel.ac.uk Tue Mar 4 06:27:01 1997 Received: from etamin.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.8.3/950822.1) id FAA25296; Tue, 4 Mar 1997 05:56:08 -0500 (EST) Received: from castjjg.brunel.ac.uk (actually chem-pc-03.brunel.ac.uk) by etamin.brunel.ac.uk with SMTP (PP); Tue, 4 Mar 1997 10:51:31 +0000 Date: Tue, 4 Mar 1997 10:48:24 PST From: Jeffrey Gosper Subject: Re: CCL:MPEG files To: S Parthiban cc: CHEMISTRY@www.ccl.net Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII On Tue, 4 Mar 1997 13:44:08 -0500 (GMT) S Parthiban wrote: > From: S Parthiban > Date: Tue, 4 Mar 1997 13:44:08 -0500 (GMT) > Subject: CCL:MPEG files > To: chemistry@www.ccl.net > > Dear Netters: > I would appreciate receiving ftp sites...from where i would like to > download the MPEG files related to chemistry.. > Thanks in advance > parthi > Have a look at the pages that I have set up dealing with molecular animations. Many of these are MPEGs. However most are much richer in that they contain multistructure XYZ files that can be played as animations with viewing from any angle, monitoring/graphing of geometries and energies, etc. Here are some URLs that contain MPEGs. http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/barry/diels2.htm http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/diels.htm http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/exanims.htm http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/exercise/exer3.htm http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/cyclohx/cyclohx.htm http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/re_view3.htm These all stem for re_View's homepage http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view.htm the main simulation pages are: http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/addconf.htm dealing with conformational changes and http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/addreact.htm simulating reactions. /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. Jeff Gosper, Dept. of Chemistry, BRUNEL University Uxbridge Middx UB8 3PH, UK voice: 01895 274000 x2187, facsim: 01895 256844 internet/email/work: Jeffrey.Gosper@brunel.ac.uk internet/WWW: http://www.brunel.ac.uk/~castjjg Re_View's home page (molecular animations or Chem-4D): http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view.htm \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ From david.decorte@unifr.ch Tue Mar 4 08:27:02 1997 Received: from swifr9 for david.decorte@unifr.ch by www.ccl.net (8.8.3/950822.1) id IAA25959; Tue, 4 Mar 1997 08:01:09 -0500 (EST) Received: from UFPER6.UNIFR.CH by swifr9 with SMTP (PP); Tue, 4 Mar 1997 13:59:11 +0100 Received: from sgich3.unifr.ch by UFPER6.UNIFR.CH via Pony Express SMTP with TCP (v8.1.1-dmr001); Tue, 4 Mar 97 13:58:49 MET Sender: decorte@sgich3.unifr.ch Message-ID: <331C1C43.41C6@unifr.ch> Date: Tue, 04 Mar 1997 13:57:39 +0100 From: David De Corte Organization: Universite de Fribourg X-Mailer: Mozilla 2.01 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Force Field Parameters Cd2+ Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, I'm looking for a octahedral Cd2+ force field parameter set. This for the calculation of polyimine complexes. Thanks, David -- David De Corte Institute of Inorganic Chemistry Tel: 0041-26-300.87.52(49) University Fribourg Fax: 0041-26-300.97.38 CH-1700 Switzerland mailto:David.Decorte@unifr.ch http://www.unifr.ch/ From allouche@piimsdm1.univ-mrs.fr Tue Mar 4 09:27:02 1997 Received: from piimsdm1.univ-mrs.fr for allouche@piimsdm1.univ-mrs.fr by www.ccl.net (8.8.3/950822.1) id IAA26360; Tue, 4 Mar 1997 08:59:48 -0500 (EST) From: Received: by piimsdm1.univ-mrs.fr (920330.SGI/920502.SGI) for chemistry@www.ccl.net id AA05602; Tue, 4 Mar 97 15:00:31 -0800 Date: Tue, 4 Mar 97 15:00:31 -0800 Message-Id: <9703042300.AA05602@piimsdm1.univ-mrs.fr> To: chemistry@www.ccl.net Subject: G94 Dear Colleagues: Did somebody used the NoOrbRot keyword in CASSCF calculation using GAUSSIAN94 ? I don't know where to put it CASSCF(NoOrbRot... does not work Thanks PPPPPPPP II II MM MM PP P II II MMM MMM PPPPPPPP II II MM M M MM _____ PP II II MM M MM _____________________________ | PP Ii II MM MM \ | \ | ALLOUCHE Alain | \ | PIIM - CNRS UMR 6633 | Tel : (33) 4.91.28.85.76 | | Spectrometrie et Dynamique Moleculaire | Fax : (33) 4.91.63.65.10 | | Campus Universitaire Saint Jerome | | | Service 541 | e-mail | | 13397 Marseille Cedex 20 - France | allouche@piimsdm1.univ-mrs.fr | |_________________________________________|_________________________________| From biosym@risc2.iaif.pa.cnr.it Tue Mar 4 10:27:02 1997 Received: from risc2.iaif.pa.cnr.it for biosym@risc2.iaif.pa.cnr.it by www.ccl.net (8.8.3/950822.1) id JAA26549; Tue, 4 Mar 1997 09:26:25 -0500 (EST) Received: by risc2.iaif.pa.cnr.it (AIX 3.2/UCB 5.64/4.03) id AA20065; Tue, 4 Mar 1997 15:29:18 +0100 Date: Tue, 4 Mar 1997 15:29:18 +0100 From: biosym@risc2.iaif.pa.cnr.it (mail rosetta) Message-Id: <9703041429.AA20065@risc2.iaif.pa.cnr.it> To: chemistry@www.ccl.net Subject: linkage carbohydrates Dear Netters, could someone let me know if these is any force field for Amber or Gromos programs which provides the possibility of handling the 1-1 linkage of carbohydrates? ThANKING YOU FOR THE ATTENTION, ROSETTA NOTO Rosina Noto CNR-IAIF Via Archirafi 36 90123 Palermo Tel. +39-91-6233.222 From chrmiri@techunix.technion.ac.il Tue Mar 4 10:31:00 1997 Received: from techunix.technion.ac.il for chrmiri@techunix.technion.ac.il by www.ccl.net (8.8.3/950822.1) id KAA26828; Tue, 4 Mar 1997 10:06:26 -0500 (EST) Received: from localhost (chrmiri@localhost) by techunix.technion.ac.il (8.8.5/8.6.10) with SMTP id RAA14619; Tue, 4 Mar 1997 17:04:51 +0200 (IST) Date: Tue, 4 Mar 1997 17:04:50 +0200 (IST) From: Miri Karni Reply-To: Miri Karni To: Thorsten Koch cc: CCL Subject: Re: CCL:Aromaticity In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, A very comprehensive book which reviews electronic and structural aspects of aromatic and aniaromatic compounds with an excellent introduction to criteria of aromaticity and antiaromaticity is the book by V. I. Minkin' M.N. Glukhovtsev and B. Y. Simkin. Its Title is: Aromaticity and Antiaromaticity, Electronic and Structural Aspects" John Weily, 1994. Miri ****************************************************************************** Dr. Miri Karni Department of Chemistry Technion - Israel Institute of Technology Haifa 32000 Israel e-mail: chrmiri@tx.technion.ac.il FAX:972-4-8233735 PHONE:972-4-8292699 ****************************************************************************** On Mon, 3 Mar 1997, Thorsten Koch wrote: > > Dear CClers! > > At the moment I am doing calculations which have to do with aromaticity. > Is anyone in the CCL community aware of any recent references or reviews > on what aramaticity actually is and how it can be defined and/or computed > and/or measured? The articles I read about this topic are mainly from the > 70's. > Any help will be appreciated. > > Bye, Thorsten > > > > /-----------------------------------------------------------------\ > | Thorsten Koch | > | Institut fuer Physikalische Chemie II der Universitaet zu Koeln | > | Luxemburger Str. 116, 50939 Koeln, Germany | > | acp37@.uni-koeln.de | > | Tel. +49 [0]221 470 4816 | > \-----------------------------------------------------------------/ > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: acp37@rs1.rrz.Uni-Koeln.DE > -- Original Sender From: Address: acp37@rs1.rrz.Uni-Koeln.DE > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > From ahocquet@tamarugo.cec.uchile.cl Tue Mar 4 11:27:04 1997 Received: from tamarugo.cec.uchile.cl for ahocquet@tamarugo.cec.uchile.cl by www.ccl.net (8.8.3/950822.1) id KAA27099; Tue, 4 Mar 1997 10:32:44 -0500 (EST) Received: from 146.83.10.50 ([146.83.10.50]) by tamarugo.cec.uchile.cl (5.0/SMI-SVR4(Thom)) id AA21648; Tue, 4 Mar 1997 12:31:49 +0400 Message-Id: <331C1685.16FA@cec.uchile.cl> Date: Tue, 04 Mar 1997 12:33:15 +0000 From: Alexandre Hocquet Reply-To: ahocquet@tamarugo.cec.uchile.cl Organization: Universidad de Chile X-Mailer: Mozilla 3.01 (Macintosh; I; PPC) Mime-Version: 1.0 To: Thorsten Koch Cc: chemistry@www.ccl.net Subject: Re: CCL:Aromaticity References: Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Thorsten Koch wrote: > Is anyone in the CCL community aware of any recent references or reviews > on what aramaticity actually is and how it can be defined and/or computed > and/or measured? The articles I read about this topic are mainly from the > 70's. Dear Thorsten, I have recently seen a review about aromaticity in the Journal of Chemical Education. I dont remember what it exactly deals about, nor i remember the exact reference. If it is not february 1997, nor january 1997, then it is certainly december 1996 ,or was it november 1996? ;-) Maybe somebody in the list has the exact reference... Also, in the ECC1 conference in 1994, a communication by Jiao and von Rague Schleyer (Antiaromaticity : evidence from magnrtic criteria) quote reviews : Minkin, Glukhotshev, Simkin "Aromaticity and Antiaromaticity : Electronic and Structural aspects", Wiley, New York, 1994 Garratt, "Aromaticity", Wiley, New York, 1986 Hope this helps, -- Alexandre Hocquet Laboratorio de Cristalografía Facultad de Ciencias Físicas Universidad de Chile Blanco Encalada, 2008 Santiago Centro Chile fono : 56 2 678 45 19 fax : 56 2 696 73 59 email : ahocquet@cec.uchile.cl From laaksone@csc.fi Tue Mar 4 11:29:21 1997 Received: from voxopm.minedu.fi for laaksone@csc.fi by www.ccl.net (8.8.3/950822.1) id KAA27156; Tue, 4 Mar 1997 10:35:46 -0500 (EST) Received: from localhost (laaksone@localhost) by voxopm.minedu.fi (8.8.5/8.8.5/CSC/SGI-2.59) with SMTP id RAA11206; Tue, 4 Mar 1997 17:31:42 +0200 (EET) X-Authentication-Warning: voxopm.minedu.fi: laaksone owned process doing -bs Date: Tue, 4 Mar 1997 17:31:42 +0200 (EET) From: Leif Laaksonen X-Sender: laaksone@voxopm.minedu.fi To: S Parthiban cc: chemistry@www.ccl.net Subject: Re: CCL:MPEG files In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I have a collection of some animations of my own and from CSC and a lot of links further at: http://www.csc.fi/lul/chem/graphics.html Regards, -leif laaksonen On Tue, 4 Mar 1997, S Parthiban wrote: > Dear Netters: > I would appreciate receiving ftp sites...from where i would like to > download the MPEG files related to chemistry.. > Thanks in advance > parthi > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: parthi@aero.iisc.ernet.in > -- Original Sender From: Address: parthi@aero.iisc.ernet.in > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > ------------------------------------------------------------------- Leif Laaksonen | Center for Scientific Computing | Phone: 358 9 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 9 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi -------- URL: http://laaksonen.csc.fi/leif.laaksonen.html --------- From elewars@alchemy.chem.utoronto.ca Tue Mar 4 11:34:20 1997 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id LAA27937; Tue, 4 Mar 1997 11:17:45 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id LAA04311 for chemistry@www.ccl.net; Tue, 4 Mar 1997 11:17:44 -0500 (EST) Date: Tue, 4 Mar 1997 11:17:44 -0500 (EST) From: "E. Lewars" Message-Id: <199703041617.LAA04311@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: AROMATICITY REFS 1997 March 4 Hello, Thorsten Koch asked for refs to aromaticity. Here are a few. (Apologies to all authors whose names have been omitted) 1 Arom. and antiarom.: Schleyer et al, Ang Chem Int Ed Engl, 34 (1995) 334 2 Bond separation E's as an arom. measure: Chestnut, J Comp Chem, 16 (1995) 1227 3 Arom of an annulene: Mitchell and Iyer, JACS, 118 (1996) 722 4 Olefinic vs. arom. character: Sulzbach et al, JACS, 118 (1996) 3519 5 A simple test for aromaticity: Schleyer et al, JACS, 118 (1996) 3519 6 Arom of H clusters: J Phys Chem, 100 (1996) 12299 7 Arom and heterocycles: Schleyer et al, Ang Chem Int Ed Engl, 35 (1996) 2638 8 "Aromaticity Today" M. Glukhovtsev, J Chem Educ, 74 (1997) 132 Some refs to resonance/electron delocalization in benzene. Most are theoretical, concerning the role of the sigma vs. the pi electrons. 1) Claim that the pi electrons are *localized*: Nature 1986, 323, 699; 2) same authors: Chap. in "Valence Bond Theort and Chemical Structure", Elsevier, 1990, pp 287-349. 3) JACS 1993, 115, 10925 4) JACS 1993, 115, 10938 5) JACS 1993, 115, 10943 6) JACS 1993, 115, 10952 7) The Mills-Nixon effect: Ang Chem Int Ed 1994, 33, 1721 8) The Mills-Nixon effect: Ang Chem Int Ed 1995, 34, 1454 9) J Phys Chem 1994, 98, 10048 10) J Phys Chem 1995, 99, 2307 11) J Am Chem Soc 1995, 117, 7760 12) Article on forcing benzene rings to cyclohexatriene struct: Chemical and Engineering News 1996, 1 April, p 27. E. Lewars ================ From chemtw@showme.missouri.edu Tue Mar 4 12:27:05 1997 Received: from mail.missouri.edu for chemtw@showme.missouri.edu by www.ccl.net (8.8.3/950822.1) id LAA28674; Tue, 4 Mar 1997 11:56:02 -0500 (EST) Received: from black.missouri.edu (black.missouri.edu [128.206.2.222]) by mail.missouri.edu (8.8.5/8.8.5) with ESMTP id KAA79876 for ; Tue, 4 Mar 1997 10:56:00 -0600 Received: from localhost (chemtw@localhost) by black.missouri.edu (8.8.5/8.8.5) with SMTP id KAA35484 for ; Tue, 4 Mar 1997 10:56:01 -0600 X-Authentication-Warning: black.missouri.edu: chemtw owned process doing -bs Date: Tue, 4 Mar 1997 10:56:00 -0600 (CST) From: Troy Wymore X-Sender: chemtw@black.missouri.edu To: chemistry@www.ccl.net Subject: Solvent analysis in CHARMM Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCler's, I am trying to output a radial distribution function using CHARMM for a peptide atom that is surrounded by TIP3P waters. I have seen the examples for doing pure solvent but can not seem to make it work for selecting a peptide atom in the peptide with the solvent being TIP3P waters. What should the input file look like for doing this sort of analysis? If anyone has an example input file, that would be helpful also. **************************************** Troy Wymore Department of Chemistry University of Missouri-Columbia Columbia, MO 65211 e-mail: chemtw@showme.missouri.edu http://www.missouri.edu/~chemtw/troy.html ***************************************** From ccl@www.ccl.net Mon Mar 3 18:45:45 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id RAA22429; Mon, 3 Mar 1997 17:37:44 -0500 (EST) Received: from condor.CC.UMontreal.CA for duarteh@CHIMCN.UMontreal.CA by bedrock.ccl.net (8.8.3/950822.1) id RAA19177; Mon, 3 Mar 1997 17:37:44 -0500 (EST) Received: from chims1.CHIMCN.UMontreal.CA (chims1.CHIMCN.UMontreal.CA [132.204.2.86]) by condor.CC.UMontreal.CA with ESMTP id RAA17581 (8.6.11/IDA-1.6 for ); Mon, 3 Mar 1997 17:33:37 -0500 Received: by chims1.CHIMCN.UMontreal.CA (950215.SGI.8.6.10/5.17) id RAA04566; Mon, 3 Mar 1997 17:37:26 -0500 From: duarteh@CHIMCN.UMontreal.CA (Duarte Helio) Message-Id: <199703032237.RAA04566@chims1.CHIMCN.UMontreal.CA> Subject: Numerical Atomic calculation To: chemistry@ccl.net Date: Mon, 3 Mar 1997 17:37:26 -0500 (EST) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit I would very appreciate if someone could help me in the following: I have to perform a relativistic atomic numerical calculation. I need a program that integrate numerically the one-electron radial schrodinger equation associated with each spin-orbital to be used as reference orbitals. I have interest in the results using the local spin density limit. Thanks; Helio -- *************************************************************************** * From Helio Anderson Duarte * * Department of chemistry Departement de Chimie * * University of Montreal Universite de Montreal * * C.P. 6128, succ A FAX (514) 343-2468 * * Montreal, Quebec Phone (514) 343-6111 Poste 3994 * * H3C3J7 internet: duarteh@chimcn.umontreal.ca * * Canada * *************************************************************************** From hutschka@quantix.u-strasbg.fr Tue Mar 4 13:27:13 1997 Received: from quantix.u-strasbg.fr for hutschka@quantix.u-strasbg.fr by www.ccl.net (8.8.3/950822.1) id NAA29335; Tue, 4 Mar 1997 13:26:25 -0500 (EST) From: Received: by quantix.u-strasbg.fr (AIX 3.2/UCB 5.64/4.03) id AA40771; Tue, 4 Mar 1997 18:51:13 +0100 Date: Tue, 4 Mar 1997 18:51:13 +0100 Message-Id: <9703041751.AA40771@quantix.u-strasbg.fr> To: CHEMISTRY@www.ccl.net Subject: f orbitals : Graphical representation MIME-Version: 1.0 Content-Type: text/plain; charset=unknown-8bit Content-Transfer-Encoding: 8bit Hello, A simple question: Could somebody suggest a reference where there are nice and explicit (with axes, sign) drawings of f orbitals ? Thanks a lot. ============================================================================= ¤ François HUTSCHKA Ph.D. Student in Quantum Chemistry ¤ ¤ ¤ ¤ Laboratoire de Chimie Quantique ¤ ¤ UPR 139 du CNRS ¤ ¤ 4, rue Blaise Pascal Phone: (33).3.88.41.60.32 ¤ ¤ 67000 STRASBOURG Fax: (33).3.88.61.20.85 ¤ ¤ FRANCE E-Mail: hutschka@quantix.u-strasbg.fr ¤ ============================================================================= From duarteh@CHIMCN.UMontreal.CA Tue Mar 4 13:39:01 1997 Received: from condor.CC.UMontreal.CA for duarteh@CHIMCN.UMontreal.CA by www.ccl.net (8.8.3/950822.1) id NAA29244; Tue, 4 Mar 1997 13:02:38 -0500 (EST) Received: from chims1.CHIMCN.UMontreal.CA (chims1.CHIMCN.UMontreal.CA [132.204.2.86]) by condor.CC.UMontreal.CA with ESMTP id MAA01474 (8.6.11/IDA-1.6 for ); Tue, 4 Mar 1997 12:58:27 -0500 Received: by chims1.CHIMCN.UMontreal.CA (950215.SGI.8.6.10/5.17) id NAA25810; Tue, 4 Mar 1997 13:02:17 -0500 From: duarteh@CHIMCN.UMontreal.CA (Duarte Helio) Message-Id: <199703041802.NAA25810@chims1.CHIMCN.UMontreal.CA> Subject: Numerical Atomic Calculation To: chemistry@www.ccl.net Date: Tue, 4 Mar 1997 13:02:17 -0500 (EST) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi Everybody; I would very appreciate if someone could help me in the following: I have to perform a relativistic atomic numerical calculation. I need a program that integrate numerically the one-electron radial schrodinger equation associated with each spin-orbital to be used as reference orbitals. I have interest in the results using the local spin density limit. Thanks; Helio -- *************************************************************************** * From Helio Anderson Duarte * * Department of chemistry Departement de Chimie * * University of Montreal Universite de Montreal * * C.P. 6128, succ A FAX (514) 343-2468 * * Montreal, Quebec Phone (514) 343-6111 Poste 3994 * * H3C3J7 internet: duarteh@chimcn.umontreal.ca * * Canada * *************************************************************************** From stefan@indi.aci.uni-heidelberg.de Tue Mar 4 14:27:06 1997 Received: from indi.aci.uni-heidelberg.de for stefan@indi.aci.uni-heidelberg.de by www.ccl.net (8.8.3/950822.1) id NAA29532; Tue, 4 Mar 1997 13:53:57 -0500 (EST) Received: by indi.aci.uni-heidelberg.de (940816.SGI.8.6.9/930416.SGI) id TAA04796; Tue, 4 Mar 1997 19:56:27 +0100 From: "Stefan Beyreuther" Message-Id: <9703041956.ZM4794@indi.aci.uni-heidelberg.de> Date: Tue, 4 Mar 1997 19:56:26 +0100 X-Mailer: Z-Mail (3.2.1 6apr95 MediaMail) To: S Parthiban Subject: CCL:MPEG files Cc: CHEMISTRY@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Tue, 4 Mar 1997 13:44:08 -0500 (GMT) S Parthiban wrote: > From: S Parthiban > Date: Tue, 4 Mar 1997 13:44:08 -0500 (GMT) > Subject: CCL:MPEG files > To: chemistry@www.ccl.net > > Dear Netters: > I would appreciate receiving ftp sites...from where i would like to > download the MPEG files related to chemistry.. > Thanks in advance > parthi You might want to have a look at the pages of Brickmann group, Darmstadt, Germany: http://www.pc.chemie.th-darmstadt.de/brickmann/ http://www.pc.chemie.th-darmstadt.de/molcad/movie.html Regards Stefan -- Stefan Beyreuther Anorganisch-Chemisches Institut fon +49-6221-548634 Universitaet Heidelberg fax +49-6221-545707 69120 Heidelberg e-mail stefan@indi.aci.uni-heidelberg.de Germany From h.rzepa@ic.ac.uk Tue Mar 4 14:29:15 1997 Received: from romeo.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.8.3/950822.1) id NAA29558; Tue, 4 Mar 1997 13:58:25 -0500 (EST) Received: from judy.ic.ac.uk [155.198.5.5] by romeo.ic.ac.uk with esmtp (Exim 0.57 #1) id 0w1zP7-0003FT-00; Tue, 4 Mar 1997 18:57:37 +0000 Received: from cscmgb.cc.ic.ac.uk (sg1.cc.ic.ac.uk [155.198.63.8]) by judy.ic.ac.uk (8.7.5/8.7.5) with SMTP id SAA26864 for ; Tue, 4 Mar 1997 18:57:04 GMT Received: from [155.198.224.86] by cscmgb.cc.ic.ac.uk (940816.SGI.8.6.9/4.0) id SAA05890; Tue, 4 Mar 1997 18:57:03 GMT Date: Tue, 4 Mar 1997 18:57:03 GMT X-Sender: rzepa@155.198.63.8 Message-Id: In-Reply-To: References: <9702260605.AA08141@hermes.fju.edu.tw> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: "Rzepa, Henry" Subject: Re: CCL:MPEG files >Dear Netters: >I would appreciate receiving ftp sites...from where i would like to >download the MPEG files related to chemistry.. >Thanks in advance >parthi We were keen on MPEG around 1992, but abandoned it largely in favour of hyperactive molecules; http://www.ch.ic.ac.uk/chemime/ where the user can experiment with the data, rather than having a predetermined view imposed upon them. Might I highlite the work of a colleague, Arie Aizman, and his work on symmetry which exemplifies perfectly why we abandoned MPEG in favour of richer formats; http://www.ch.ic.ac.uk/vchemlab/symmetry/ and in particular the molecular vibrations section. For more complex surfaces (ie MOs, ESPs etc etc), one would use VRML instead of MPEG. Perhaps the simplest concept which explains why MPEG is not promoted is that it cannot be easily indexed! Molfiles, PDB files, VRML files etc are all more easily indexed than MPEG. Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. URL: http://www.ch.ic.ac.uk/rzepa/ From csg.admin@amgen.com Tue Mar 4 14:31:10 1997 Received: from castle-smtp.amgen.com for csg.admin@amgen.com by www.ccl.net (8.8.3/950822.1) id NAA29356; Tue, 4 Mar 1997 13:27:33 -0500 (EST) Received: by castle-smtp.amgen.com; id KAA19755; Tue, 4 Mar 1997 10:05:02 -0800 Received: from www-int.amgen.com(138.133.10.135) by castle-smtp.amgen.com via smap (V3.1) id xma019718; Tue, 4 Mar 97 10:04:42 -0800 Received: from iago.amgen.com (iago [138.133.10.249]) by www-int.amgen.com (8.8.5/8.8.5) with SMTP id KAA17313 for ; Tue, 4 Mar 1997 10:04:38 -0800 (PST) Received: from amgen.com (amgengate) by iago.amgen.com (5.x/SMI-SVR4) id AA09836; Tue, 4 Mar 1997 10:04:33 -0800 Message-Id: Date: 4 Mar 1997 11:00:30 -0800 From: "csg admin" Subject: CCL-Info needed- substructu To: CHEMISTRY@www.ccl.net X-Mailer: Mail*Link SMTP-QM 4.0.0 Mime-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-1"; Name="Message Body" Content-Transfer-Encoding: quoted-printable X-MIME-Autoconverted: from 8bit to quoted-printable by www-int.amgen.com id KAA17313 Mail*Link=AE SMTP CCL:Info needed: substructures search* Hello everyone, I am interested in knowing more about the choice of algorithms and different approaches for efficient chemical substructure searching. Can anyone on the list give me knowledgeable recommendations about: (1) Key recent papers (2) Published algorithms (3) Code in the public domain or available as shareware I will summarise the results for the list. Thank you in advance, =20 Sincerely yours, Toly --=20 ______________________________________________________________________ Anatoli O. Krassavine =20 kras@nmr1.ioc.ac.ru -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: toly@nmr1.ioc.ac.ru -- Original Sender From: Address: toly@nmr1.ioc.ac.ru CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordin= ator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net= 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html=20 ------------------ RFC822 Header Follows ------------------ Received: by amgen.com with ADMIN;3 Mar 1997 16:32:11 -0800 Received: from www-int.amgen.com by dorothy.amgen.com via ESMTP (940816.S= GI.8.6.9/921111.SGI) id QAA04460; Mon, 3 Mar 1997 16:01:44 -0800 Received: from castle-smtp.amgen.com (castle-smtp [138.133.19.51]) by www-int.amgen.com (8.8.5/8.8.5) with SMTP id QAA09992; Mon, 3 Mar 1997 16:01:43 -0800 (PST) Received: by castle-smtp.amgen.com; id QAA21963; Mon, 3 Mar 1997 16:01:42= -0800 Received: from www.ccl.net(128.146.36.5) by castle-smtp.amgen.com= via smap (V3.1) id xma021955; Mon, 3 Mar 97 16:01:04 -0800 Received: for chemistry-request@www.ccl.net by www.ccl.net (8.8.3/950822.1) id SAA22711; Mon, 3 Mar 1997 18:= 36:53 -0500 (EST) X-Authentication-Warning: www.ccl.net: mail set sender to chemist= ry-request@www.ccl.net using -f Received: from holly.chem.niu.edu for toly@nmr1.ioc.ac.ru by www.ccl.net (8.8.3/950822.1) id SAA22541; Mon, 3 Mar 1997 18:= 02:19 -0500 (EST) Received: from holly.chem.niu.edu (localhost [127.0.0.1]) by holly.chem.n= iu.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id RAA20447 for ; Mon, 3 Mar 1997 17:00:13 -0600 X-Original-Sender: toly@nmr1.ioc.ac.ru Sender: Computational Chemistry List Message-ID: <331B57ED.41C6@nmr1.ioc.ac.ru> Date: Mon, 03 Mar 1997 16:59:57 -0600 From: Anatoli Krassavine X-Mailer: Mozilla 3.0 (X11; I; IRIX 6.3 IP32) To: CHEMISTRY@www.ccl.net Subject: CCL:Info needed: substructures search algorithms/approaches Errors-To: ccl@www.ccl.net Precedence: bulk From lykos@charlie.cns.iit.edu Tue Mar 4 15:27:09 1997 Received: from charlie.cns.iit.edu for lykos@charlie.cns.iit.edu by www.ccl.net (8.8.3/950822.1) id OAA00013; Tue, 4 Mar 1997 14:57:13 -0500 (EST) Received: from localhost (lykos@localhost) by charlie.cns.iit.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id NAA29660 for ; Tue, 4 Mar 1997 13:57:11 -0600 Date: Tue, 4 Mar 1997 13:57:10 -0600 (CST) From: Peter Lykos To: chemistry@www.ccl.net Subject: Computational Chemistry Outreach in India Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII With over 900 million people and a high rate of college and university educated persons with few good job opportunities, access to computer-based enhancements to problem solving is important - and - given the relatively low cost of table top computers - relatively accessible. There are a large number of chemistry trained persons in the world. They hae a common language and generally good rapport. Because there are so many each can become a source of computer-based enhancements to problem solving in their respective communities. India is ripe for an influx of opinions and facts from world class and credible computational chemists. The ICCCRE has as one of its goals the bringing of a cadre of world classs experts in some aspects of computer-based enhancements to problem solving that are quite exportable to disciplines other than chemistry. Yound persons generally do not have either the where-with-all for foreign travel to specialized conferences elsewhere or good information as to which are organized such as to provide good channels of communication with experts for discussion - including one on one. ICCCRE finesses that barrier. Furthermore, the science policy makers in the host country who determine where the limited resources should go for maximum return are not certian that what they hear from their countrymen represent an enlightened and objective perspective as to what is current and choice rather than self serving. ICCCRE provides that opportunity. The XIIth ICCCRE is not yet fully formed. The convenor, Professor Gadre at the University of Pune, is on the lookout for persons who are world class computational chemists and interested in and willing to come to Pune the week of 4 Jan 98 to participate in that week long conference as either session organizers, session presentors, poster presentors or as cosponsoring companies interested in developing a presence in India as parst of an associated exposition. The session key noters will be invited to generate a provocative statement in their areas of expertese inviting comments to be shared via electronic conferencing. By way of facilitating the whole process there has been created a home page for the XIIth ICCCRE at Beloit College including a link to Professor Gadre. Please at least dialog with Gadre and share your suggestions and perhaps interest in participating. The home page is at: www.beloit.edu/~chem/ICCCRE.html. Any specific questions you feel I might be able to help with can be sent via link by accessing my home page: www.iit.edu/~lykos . Thanks for your patience if you got this far!! Pune in 98! Peter Lykos From robert@pauli.utmb.edu Tue Mar 4 19:27:09 1997 Received: from nmr.utmb.edu for robert@pauli.utmb.edu by www.ccl.net (8.8.3/950822.1) id SAA01232; Tue, 4 Mar 1997 18:42:37 -0500 (EST) Received: from pauli.utmb.edu by nmr.utmb.edu via SMTP (931110.SGI/930416.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA04504; Tue, 4 Mar 97 17:59:33 -0600 Received: (from robert@localhost) by pauli.utmb.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id RAA19543 for CHEMISTRY@www.ccl.net; Tue, 4 Mar 1997 17:42:04 -0600 From: "Robert Fraczkiewicz" Message-Id: <9703041742.ZM19541@pauli.utmb.edu> Date: Tue, 4 Mar 1997 17:42:03 -0600 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@www.ccl.net Subject: Structural Biology Symposium 1997 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii ====================================================================== Structural Biology Symposium 1997 April 11-13, 1997 University of Texas Medical Branch at Galveston Sealy Center for Structural Biology Dear Colleagues: We would like to invite you and your colleagues to participate in the UTMB Structural Biology Symposium organized by the Sealy Center for Structural Biology and the Department of Human Biological Chemistry & Genetics of the University of Texas Medical Branch at Galveston, TX. The meeting will start on Friday April 11 afternoon at 4:00 pm and ends on Sunday at noon. For details on the program and electronic registration visit our symposium WEB page http://www.scsb.utmb.edu/symposium.html For further information contact Structural Biology Symposium Shirley Broz Department of Human Biological Chemistry & Genetics University of Texas Medical Branch at Galveston 5.138 Medical Research Building Galveston, TX 77555-1055 Phone: (409) 772-2281 FAX: (409) 772-4298 E-mail: SBroz@mspo1.med.utmb.edu We look forward to your participation. On behalf of the organizing committee Werner Braun Professor Sealy Center for Structural Biology Department of Human Biological Chemistry & Genetics ======================================================================== For Prof. Werner Braun Robert Fraczkiewicz University of Texas Medical Branch Galveston, TX 77555, U.S.A. From scip5031@leonis.nus.sg Tue Mar 4 22:27:09 1997 Received: from sable.nus.sg for scip5031@leonis.nus.sg by www.ccl.net (8.8.3/950822.1) id VAA01667; Tue, 4 Mar 1997 21:32:07 -0500 (EST) Received: from leonis.nus.sg (scip5031@leonis.nus.sg [137.132.1.18]) by sable.nus.sg (8.8.4/8.6.9) with ESMTP id KAA19743 for ; Wed, 5 Mar 1997 10:32:05 +0800 (SST) Received: from localhost (scip5031@localhost) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) with SMTP id KAA02945 for ; Wed, 5 Mar 1997 10:31:34 +0800 Date: Wed, 5 Mar 1997 10:31:33 +0800 (SST) From: "FANG L." To: chemistry@www.ccl.net Subject: summary Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL reader: I promise to give a summary on the question as: I want to some references about calculation of electronic structure of oxide or halide glass systems. Also I want to know which program ( ab initio or semiempirical) can treat elements like Mo, Cu, W, Ag and V. Here is the answers I received till now: From: V Sundararajan To: "FANG L." Subject: Re: CCL:ccl: electronic structure of glass Dear Fang, For electronic structure of elements you may use LMTO (Linear Muffin-Tin Orbital method, full-potential version) could be used. Contact Prof. O.K. Andersen at andersen@radix2.mpi-stuttgart.mpg.de regards sundar ---------------------------------------------------------------------- V. Sundararajan, Applications group Centre for Development of Advanced Computing Pune University Campus, Pune 411 007 Phone: 352461/79/83/84 Ext 341/342 Direct 370098 Fax : +91 212 357551 e-mail: sundar@cdac.ernet.in ---------------------------------------------------------------------- From alain.kessi@psi.ch Wed Mar 5 10:17:31 1997 Date: Fri, 31 Jan 1997 10:00:01 +0100 From: Alain Kessi To: "FANG L." Subject: Re: CCL:ccl: electronic structure of glass Dmol, a DFT code commercially sold by MSI (http://www.msi.com), will deal with all atoms which can be treated non-relativistically. -- Alain Kessi (alain.kessi@psi.ch), at Paul Scherrer Institut, Zurich ++++ stop the execution of Mumia Abu-Jamal ++++ ++++ if you agree copy these 3 sentences in your own sig ++++ ++++ see: http://www.xs4all.nl/~tank/spg-l/sigaction.htm ++++ From echamot@xnet.com Wed Mar 5 10:17:52 1997 Date: Fri, 31 Jan 97 09:36:07 CST From: Ernest Chamot To: "FANG L." Subject: Re: CCL:ccl: electronic structure of glass Hi Dr. Ling, I too would be interested in: >I want to some references about calculation of electronic structure of >oxide or halide glass systems. Please summarize the replies to the list. So far as your request: >Also I want to know which program ( ab initio or semiempirical) can treat >elements like Mo, Cu, W, Ag and V. The Chamot Labs web page maintains a Periodic Table of the Elements, giving the computational methods available for each element. Molybdenum, for instance, can be modeled with the MM2+, SYBYL, and ESFF force fields; INDO/1 and PM3(tm) semiempirical parameterizations; and the STO-nG, n-21-G, DNP, MINI, MIDI, and ECP ab initio basis sets. There is also a summary of modeling methods and which methods and capabilities are available within the different software packages. (I try to keep this up to date, but if anyone has information to add, or a correction to make, I welcome the input.) The Chamot Labs web page is currently at: http://www.xnet.com/~chamotlb but we are in the process of moving to www.chamotlabs.com. EC --- Ernest Chamot Chamot Labs, Inc. 530 E. Hillside Rd. Naperville, Illinois 60540 (630)637-1559 echamot@xnet.com http://www.xnet.com/~chamotlb From: tom.huff@owenscorning.com To: "'scip5031@leonis.nus.sg'" Subject: Oxide & Halide Glasses If you receive any references, I would be interested in learning about them. I think there is very little out there because the size of the cluster needed to adequately represent the amorphous structure of oxide glasses make such calculations extremely long. There have been some calculations on SiO2 clusters (with Gaussian) containing about 15 or so heavy atoms (terminated with H) by people at NIST in the United States. (I can't locate the author's names). There has also been some work reported by Corning Inc. on defect centers in SiO2 glass. Again, I can't locate the actual reference but one of the authors of that work may be M. P. Teter. Sorry I could not be of more help. Please do not associate my name with these comments in any summary to the entire CCL list. Dr. **** *** ---------------------------------------------------- _/_/_/_/ FANG Ling _/ Dept. of Physics _/_/_/_/ National Univ. of Singapore _/ Lower Kent Ridge Rd. __/ _/ Singapore 119260 _/ Tel.7722605 _/ _/_/_/ ----------------------------------------------------