From chemistry-request@server.ccl.net Wed Jan 19 06:01:42 2000 Received: from alpha.luc.ac.be (alpha.luc.ac.be [193.190.2.30]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA06126 for ; Wed, 19 Jan 2000 06:01:41 -0500 Received: from sbg-ts (sbg-ts.luc.ac.be [193.190.1.15]) by alpha.luc.ac.be (8.9.3/8.9.3) with SMTP id KAA20164; Wed, 19 Jan 2000 10:57:18 +0100 (MET) Date: Wed, 19 Jan 2000 10:57:18 +0100 (MET) Message-Id: <200001190957.KAA20164@alpha.luc.ac.be> X-Sender: skwasnie@mail.luc.ac.be X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: "'Meike Reinhold'" From: sergiusz kwasniewski Subject: Re: CCL:dft programs Cc: "'CHEMISTRY@ccl.net'" Hi, could you please make a summary of the programs ... Thanks S. Kwasniewski _________________________________________________ Sergiusz Kwasniewski LUC SBG/TS Universitaire Campus Gebouw D 3590 Diepenbeek BELGIUM tel(direct): 011/268315 fax : 011/268301 email : sergiusz.kwasniewski@luc.ac.be _________________________________________________ From chemistry-request@server.ccl.net Wed Jan 19 00:47:20 2000 Received: from lrz.uni-muenchen.de (root@lsajca1-204-033.dsl.gtei.net [4.3.204.33]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA04881 for ; Wed, 19 Jan 2000 00:47:19 -0500 Received: (from eugene.leitl@localhost) by lrz.uni-muenchen.de (8.8.8/8.8.8) id UAA25722; Tue, 18 Jan 2000 20:43:30 -0800 From: Eugene Leitl MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Message-ID: <14469.16625.577830.364126@lrz.uni-muenchen.de> Date: Tue, 18 Jan 2000 20:43:29 -0800 (PST) To: , , Subject: success in patching RasMol 2.7.1 for use with SpaceOrb 360 X-Mailer: VM 6.71 under 21.1 (patch 4) "Arches" XEmacs Lucid It is possible to successfully patch RasMol 2.7.1 http://www.bernstein-plus-sons.com/software/RasMol_2.7.1.tar.gz with the patch for the SpaceOrb 360 6DOF input device http://www.spacetec.com/product/profile/index.cfm?ProductID=154 using the patch for RasMol-2.6b2 http://www.in-machina.com/~reece/RasMol/RasMol-2.6b2-spaceorb-01.patch.gz under Linux 2.2.14 with the following modifications: unpack the RasMol tarball. Unzip and put the patch into the RasMol_2.7.1/src directory. Go there. Apply the patch via patch ; Wed, 19 Jan 2000 06:15:17 -0500 Received: from yogi.pc1.uni-duesseldorf.de (IDENT:jochen@localhost.localdomain [127.0.0.1]) by yogi.pc1.uni-duesseldorf.de (8.9.3/8.9.3) with SMTP id LAA01773; Wed, 19 Jan 2000 11:16:58 +0100 From: Jochen Kuepper Organization: Heinrich-Heine-Universität To: Errol Lewars , chemistry@ccl.net Subject: Re: CCL:program to handle clusters of 10-100 atoms Date: Wed, 19 Jan 2000 11:14:20 +0100 X-Mailer: KMail [version 1.0.28] Content-Type: text/plain References: <3884FAB2.52C@trentu.ca> In-Reply-To: <3884FAB2.52C@trentu.ca> MIME-Version: 1.0 Message-Id: <00011911165507.01112@yogi.pc1.uni-duesseldorf.de> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id GAA06204 On Mit, 19 Jan 2000 Errol Lewars wrote: > A colleague in my Department has looked at the mass spectra of clusters >consisting of one K+ surrounded by several KCl molecules (or ion-pairs, >if you prefer), and clusters of one Cl- surounded by several KCl >molecules (this latter with _negative_-ion mass spec). I think these can >be thought of as K+ solvated with KCl, and Cl- solvated with KCl. He's >found that some clusters are particularly prominent, as if there were >certain magic numbers of stable KCl "solvent" molecules (a bit >reminiscent of prominent clusters in Cn mixtures, where a big C60 peak >led to the hypothesis of buckminsterfullerene). > >QUESTION: >Is there a program that will handle from a few up to about 100 KCl >molecules plus a K+ or Cl- ion? Please note that these clusters may not >be simple periodic systems like a KCl crystal. I don't know if they can >even be viewed as doped KCl crystal. We are looking for a >rationalization of the fact that clusters of certain sizes seem to be >favored. I cannot provide immediate information regarding calc-programs, but these magic numbers effects are well-known for metallic clusters (of comparable size). You might look up what these people are using to predict/explain them (e.g. for Na_n or K_n). -- Jochen Heinrich-Heine-Universität, Institut für Physikalische Chemie I Universitätsstr. 1, Geb. 26.43.02.29, 40225 Düsseldorf, Germany phone 02118113681 fax 02118115195 -- www-public.rz.uni-duesseldorf.de/~jochen Jochen@Uni-Duesseldorf.de -- Jochen.Kuepper@FernUni-Hagen.de -- Kuepper@ACM.org From chemistry-request@server.ccl.net Wed Jan 19 08:14:45 2000 Received: from mail-d.bcc.ac.uk (mail-d.bcc.ac.uk [144.82.100.24]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA07532 for ; Wed, 19 Jan 2000 08:14:45 -0500 Received: from dns (actually host oganov-jpb98.geol.ucl.ac.uk) by mail-d.bcc.ac.uk with SMTP (XT-PP); Wed, 19 Jan 2000 12:10:17 +0000 Message-ID: <001301bf6276$da6e7c00$072c2880@ucl.ac.uk> Reply-To: "Artem R. Oganov" From: "Artem R. Oganov" To: chemistry Subject: 00.08.25 Symposium: Theor studies of mineral structures & properties Date: Wed, 19 Jan 2000 12:15:19 -0000 SYMPOSIUM THEORETICAL STUDIES OF MINERAL STRUCTURES AND PROPERTIES, European Crystallographic Meeting (ECM-19), Nancy, France, 25-31 August 2000 Dear friends and colleagues, We are pleased to invite you to symposium 'Theoretical Studies of Mineral Structures and Properties' to be held in Nancy (France) on 25-31 August 2000 within the 19th European Crystallographic Meeting. We are planning to bring together scientists, working at the cutting edge of this field. The main accent will be placed on application of quantum-mechanical methods to problems of the Earth and planetary sciences. If you are interested, take a look at the official Web-site of ECM-19 ( http://www.lcm3b.u-nancy.fr/ecm19/ ), where you will find a lot of useful information (deadlines, list of microsymposia, keynote lectures, etc.). Some information can also be found on the symposium Web-page ( http://slamdunk.geol.ucl.ac.uk/~artem/ECM-19.html ). As experience shows, European Crystallographic meetings are a good opportunity for meeting with other scientists, exchanging and discussing new ideas, arranging new collaborations. If any of your colleagues or students can be interested in this symposium, please let them know. Looking forward to meeting you in Nancy in 2000, Artem R. Oganov co-convenor of the symposium ********************************************************************** Artem R. Oganov, Crytallography and Mineral Physics, Dept. of Geological Sciences, University College London, Gower Street, London WC1E 6BT, U.K. E-mail : a.oganov@ucl.ac.uk Tel. : +44 (0)171-419-3449 Fax : +44 (0)171-387-1612 http://slamdunk.geol.ucl.ac.uk/~artem ********************************************************************** From chemistry-request@server.ccl.net Wed Jan 19 15:21:59 2000 Received: from ccshst04.cs.uoguelph.ca (ccshst04.cs.uoguelph.ca [131.104.96.17]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA10401 for ; Wed, 19 Jan 2000 15:21:58 -0500 Received: from ccshst01 (ccshst01.cs.uoguelph.ca [131.104.96.81]) by ccshst04.cs.uoguelph.ca (8.9.3/8.9.3) with SMTP id OAA00277; Wed, 19 Jan 2000 14:17:31 -0500 (EST) Date: Wed, 19 Jan 2000 14:17:29 -0500 (EST) From: WeiQuan Tian X-Sender: wtian@ccshst01 Reply-To: WeiQuan Tian To: chemistry@ccl.net cc: mer@chem.wayne.edu Subject: Summary: Graphic outpout for printing Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Original question: Does anybody know any free program can print out the vibration vector? Thanks the Only Reply from Bradley A. Smith: * No, xvibs does not output graphics, and graphics output is not planned *for future improvements because xvibs features have been added to Jmol. *JMol (http://www.openscience.org/jmol) is a free, open-source program *which can print a graphics representation of the vibrational vectors. *Printing to a file will usually give you a Postscript file. Wei Quan Tian Univ. of Guelph Canada From chemistry-request@server.ccl.net Wed Jan 19 16:12:06 2000 Received: from email.nist.gov (email.nist.gov [129.6.2.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA10708 for ; Wed, 19 Jan 2000 16:12:06 -0500 Received: from silyl (silyl.nist.gov [129.6.194.163]) by email.nist.gov (8.9.3/8.9.3) with SMTP id PAA26994 for ; Wed, 19 Jan 2000 15:08:27 -0500 (EST) Message-Id: <3.0.5.32.20000119150635.0096a100@mailserver.nist.gov> X-Sender: rdj3@mailserver.nist.gov X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.5 (32) Date: Wed, 19 Jan 2000 15:06:35 -0500 To: chemistry@ccl.net From: Russ Johnson Subject: Comp. Chem. Comparison and Benchmark Database Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" The computational chemistry group (http://www.nist.gov/compchem/) at NIST is developing several web databases to aid in the use of computational chemistry methods. The Computational Chemistry Comparison and Benchmark Database is accessible at: http://srdata.nist.gov/cccbdb/ It is a collection of experimental and theoretical thermochemical properties for 580 neutral gas-phase species. The goal of the database/website is to provide a benchmark set of molecules and reactions for the evaluation of ab initio computational methods and to allow the comparison between different ab initio computational methods and experiment for the prediction of thermochemical properties. The format of the site is to ask for the property of interest, then the molecule or molecules of interest, and then the level of theory. The experimental and computational data is available as is (heats of formation in kJ/mol, computed energies in hartrees, lists of vibrational frequencies) and the same data can also be used in comparisons. For example the reaction energy of a user-specified reaction can be listed for different levels of theory. So far the computational data is limited to 14 methods using the 6-31G* basis set, AM1 and PM3 calculations, and some G2 calculations. The database is being expanded to include more than just the 6-31G* basis set, allowing access to the input and output files, converting the atomization energies and reaction energies to 298K (or any temperature), and filling in the many holes in both the computational and experimental data (there are 298K heats of formation for all species - eventually we hope to have experimental vibrational frequencies and structures for all species too.) Comments and questions can be sent to Russ Johnson (russell.johnson@nist.gov)