From P.C.H.Mitchell@reading.ac.uk Wed Jun 26 07:56:36 1996 Received: from mail0.reading.ac.uk for P.C.H.Mitchell@reading.ac.uk by www.ccl.net (8.7.5/950822.1) id HAA24113; Wed, 26 Jun 1996 07:00:48 -0400 (EDT) Received: from scsg1.rdg.ac.uk (actually host scsg1) by sums2.rdg.ac.uk with ESMTP; Wed, 26 Jun 1996 11:59:52 +0100 Received: by scsg1.rdg.ac.uk (8.7.5/8.7.3) id LAA07536; Wed, 26 Jun 1996 11:59:12 +0100 (BST) Date: Wed, 26 Jun 1996 11:59:11 +0100 (BST) From: Philip Mitchell To: chemistry@www.ccl.net, chemistry@www.ccl.net, chemistry@ccl.net cc: "Dr Philip C.H. Mitchell" Subject: Computer Modelling of Inorganic Chemicals: Dec 18 96 London Message-ID: MIME-Version: 1.0 Content-Type: text/PLAIN; charset="US-ASCII" Royal Society of Chemistry - Industrial Inorganic Chemicals Group ----------------------------------------------------------------- One-day London Meeting Computer Modelling Inorganic Chemicals Wednesday December 18 1996 Scientific Societies Lecture Theatre The meeting with invited speakers from academia and industry will focus on how computer modelling can contribute to the synthesis, characterisation and manufacture of key inorganic chemicals. Opportunity for submitted contributions. Proceedings will be published. A number of leading research workers in the area of computer modelling of inorganic materials have already accepted invitations to present papers. In addition I would welcome submitted papers on the application of computer modelling in these areas: catalysts for stereospecific synthesis, fast ion conductors, chemical vapour deposition, glasses and ceramics, photocatalysts, corrosion inhibitors. The full programme will be available shortly. Further information: Dr Philip Mitchell, Department of Chemistry, University of Reading, Reading RG6 6AD, UK (email p.c.h.mitchell@reading.ac.uk) Dr Philip C.H. Mitchell Mail: Department of Chemistry, University of Reading, Whiteknights, Reading RG6 2AD, UK Email(JANET): scsmitch@reading.ac.uk or: P.C.H.Mitchell@reading.ac.uk Voice: +44 (0) 1734 875123 x7448 or x6591 (secretary) Fax: +44 (0) 1734 311610 From owner-chemistry@ccl.net Wed Jun 26 08:24:04 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id HAA24117; Wed, 26 Jun 1996 07:00:55 -0400 (EDT) Received: from mail0.reading.ac.uk for P.C.H.Mitchell@reading.ac.uk by bedrock.ccl.net (8.7.5/950822.1) id HAA12714; Wed, 26 Jun 1996 07:00:51 -0400 (EDT) Received: from scsg1.rdg.ac.uk (actually host scsg1) by sums2.rdg.ac.uk with ESMTP; Wed, 26 Jun 1996 11:59:52 +0100 Received: by scsg1.rdg.ac.uk (8.7.5/8.7.3) id LAA07536; Wed, 26 Jun 1996 11:59:12 +0100 (BST) Date: Wed, 26 Jun 1996 11:59:11 +0100 (BST) From: Philip Mitchell To: chemistry@www.ccl.net, chemistry@www.ccl.net, chemistry@ccl.net cc: "Dr Philip C.H. Mitchell" Subject: Computer Modelling of Inorganic Chemicals: Dec 18 96 London Message-ID: MIME-Version: 1.0 Content-Type: text/PLAIN; charset="US-ASCII" Royal Society of Chemistry - Industrial Inorganic Chemicals Group ----------------------------------------------------------------- One-day London Meeting Computer Modelling Inorganic Chemicals Wednesday December 18 1996 Scientific Societies Lecture Theatre The meeting with invited speakers from academia and industry will focus on how computer modelling can contribute to the synthesis, characterisation and manufacture of key inorganic chemicals. Opportunity for submitted contributions. Proceedings will be published. A number of leading research workers in the area of computer modelling of inorganic materials have already accepted invitations to present papers. In addition I would welcome submitted papers on the application of computer modelling in these areas: catalysts for stereospecific synthesis, fast ion conductors, chemical vapour deposition, glasses and ceramics, photocatalysts, corrosion inhibitors. The full programme will be available shortly. Further information: Dr Philip Mitchell, Department of Chemistry, University of Reading, Reading RG6 6AD, UK (email p.c.h.mitchell@reading.ac.uk) Dr Philip C.H. Mitchell Mail: Department of Chemistry, University of Reading, Whiteknights, Reading RG6 2AD, UK Email(JANET): scsmitch@reading.ac.uk or: P.C.H.Mitchell@reading.ac.uk Voice: +44 (0) 1734 875123 x7448 or x6591 (secretary) Fax: +44 (0) 1734 311610 From Steven.Creve@chem.kuleuven.ac.be Wed Jun 26 08:56:35 1996 Received: from hartree.quantchem.kuleuven.ac.b for Steven.Creve@chem.kuleuven.ac.be by www.ccl.net (8.7.5/950822.1) id IAA24505; Wed, 26 Jun 1996 08:33:59 -0400 (EDT) Received: by hartree.quantchem.kuleuven.ac.be id AA02794 (5.67b/IDA-1.5 for Computational Chemistry List ); Wed, 26 Jun 1996 14:33:46 +0100 Date: Wed, 26 Jun 1996 14:33:45 +0100 (NFT) From: Steven Creve To: Computational Chemistry List Subject: CCL:ball-and-stick Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Can anyone help me in finding a free program which reads in xyz or pdb or ... files and produces nice ball-and-stick pictures. It should be either a Windows-program, or at least a program which can produce EPS-files. Thanks -------------------------------------------------------------------------- Steven Creve steven.creve@chem.kuleuven.ac.be Labo Quantumchemie Celestijnenlaan 200F 3001-HEVERLEE tel: (32) (16) 32 73 93 BELGIUM fax: (32) (16) 32 79 92 From Steven.Creve@chem.kuleuven.ac.be Wed Jun 26 10:56:37 1996 Received: from hartree.quantchem.kuleuven.ac.b for Steven.Creve@chem.kuleuven.ac.be by www.ccl.net (8.7.5/950822.1) id KAA25050; Wed, 26 Jun 1996 10:14:11 -0400 (EDT) Received: by hartree.quantchem.kuleuven.ac.be id AA14774 (5.67b/IDA-1.5 for Computational Chemistry List ); Wed, 26 Jun 1996 16:13:58 +0100 Date: Wed, 26 Jun 1996 16:13:56 +0100 (NFT) From: Steven Creve To: Computational Chemistry List Subject: G94:BH&H summary Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII BHandH keyword in G94 --------------------- Hi. I got the non-standard-routes from several people, but the interesting thing is that the keyword actually still exists in G94. I got the following from info@gaussian.com: " If you check the release notes you will see that we have added this keyword back due to popular demand. " This holds at least for this version of G94: Gaussian 94: IBM-RS6000-G94RevC.3 26-Sep-1995. -------------------------------------------------------------------------- Steven Creve steven.creve@chem.kuleuven.ac.be Labo Quantumchemie Celestijnenlaan 200F 3001-HEVERLEE tel: (32) (16) 32 73 93 BELGIUM fax: (32) (16) 32 79 92 From elewars@alchemy.chem.utoronto.ca Wed Jun 26 11:56:38 1996 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.7.5/950822.1) id LAA25557; Wed, 26 Jun 1996 11:53:47 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id LAA21859 for chemistry@www.ccl.net; Wed, 26 Jun 1996 11:53:25 -0400 (EDT) Date: Wed, 26 Jun 1996 11:53:25 -0400 (EDT) From: "E. Lewars" Message-Id: <199606261553.LAA21859@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: CAS FREQS, SUMMARY 1996 June 26 Hello, Here is a summary of the replies I got to my question on CAS freqs (Are CAS freqs better than HF? Better than MP2? What is the correction factor?) (1) From Hans-Juergen Aagard Jensen, hjj@gamma.dou.dk CASSCF freqs should be better than HF. Comparison with MP2 depends on how good the MP2 wavefunction is. I don't know of any accepted correction factor. Anyway, you can calc. different CASSCF wavefunctions for the same molecule (different active spaces). ---------- (2) Michael Robb, m.a.robb@kcl.ac.uk CASSCF should be used when HF fails to provide a correct zeroth-order description. It should *not* be used to describe dynamic correlation. Thus, in my view: 1) Better than HF: almost certainly because you will use this method when HF is inapplicable (e.g. an excited state). 2) Better than MP2: yes, if MP2 is being used incorrectly to recover non-dynamic correlation effects. 3) Better than MP2: no, if the CASSCF wavefunction is "incorrectly" in an attmpt to recover part of the dynamic correlation. Thus when used correctly CASSCF should provide about the same accuracy as HF freqs. However, to my knowledge there are not many tests of this. You might look at our recent paper on CASSCF freqs: A Direct Derivative MC-SCF Procedure N. Yamamoto, T. Vreven, M. A. Robb, M. J. Frisch and H. B. Schlegel, Chem. Phys. Lett. _250_, 373-378 (1996). ------------------------- (3) Hans-Ulrich Suter, suter@rs5.thch.uni-bonn.de The MCSCF calc must be at least as good as the HF, since the HF solution is part of the variational solution. Thus the scaling factor will be between the HF factor and 1.0, depending on the quality of the MCSCF space, and this depends on the quality of the chemist (and the size of the system). See J. Phys. Chem. _99_, 1275 (1995); this used a crude active space so the scaling was close to the HF one. The advantage of MCSCH is that it works where MP2 goes nuts, e.g. ozone (see Roos, Theo. Chim. Acta _86_, 467 (1993)). For MCSCF and IR, look up papers by Pulay, Schmidt, Dupuis, Werner, Shepard and Lischka. DFT is faster, sometimes better, and always easier. ------------ (4) Ole Swang Ole.Swang@si.sintef.no I have no conclusive answer, only some loose thoughts: The CASSCF method is designed to deal with near-degenerate systems (some like the expression "static correlation"). When used for systems that are adequately described by HF, CASSCF may give worse results as it will describe dynamical correlation (the stuff you use MP for) in a biased way. I would guess that for near-degenerate systems, a CASSCF with a carefully-chosen active space should give roughly comparable results to what HF gives for systems that are not near-degenerate. Good luck. ============================ E. Lewars Chemistry Dept. Trent University Peterborough Ontario CANADA K9J 7B8 elewars@trentu.ca ==== From elewars@alchemy.chem.utoronto.ca Wed Jun 26 12:56:37 1996 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.7.5/950822.1) id LAA25575; Wed, 26 Jun 1996 11:56:47 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id LAA22125 for chemistry@www.ccl.net; Wed, 26 Jun 1996 11:56:26 -0400 (EDT) Date: Wed, 26 Jun 1996 11:56:26 -0400 (EDT) From: "E. Lewars" Message-Id: <199606261556.LAA22125@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: PROGRAM FOT BALL-AND-STICK MODELS--ANSWER 1996 June 26 Hello, This is in response to a question about a program that will accept molecular geometry in various formats (e.g. XYZ) and give nice pictures. The Windows program Molwin will accept Cartesians or PDB and give attractive ball-and-stick pictures. The molecule can be rotated with a mouse and the atom and bond sizes can be adjusted. The pictures can be sent to WordPerfect and edited with bond lengths and angles, then printed for publication-quality illustrations. Unfortunately you can't _query_ Molwin for geometry. MolWin will also accept Gaussian 92 freq output, show the molecule, and let you animate the vibrational frequencies. I have heard that it does not do this with G94, because the latter does not present freqs in the "long" form that Molwin uses; maybe there is some way to work around this. MolWin was written by Dr Pavel Ganelin of the Catholic University of America, 48ganelin@cua.edu It should be obtainable from oak.oakland.edu/simtel/win3/chem/molwin23.zip E. Lewars ==== From s.hogg@ic.ac.uk Wed Jun 26 14:56:38 1996 Received: from punch.ic.ac.uk for s.hogg@ic.ac.uk by www.ccl.net (8.7.5/950822.1) id NAA26208; Wed, 26 Jun 1996 13:57:49 -0400 (EDT) Received: from judy.ic.ac.uk by punch.ic.ac.uk with SMTP (PP); Wed, 26 Jun 1996 18:46:17 +0100 Received: from mtcmsa.mt.ic.ac.uk (mtcmsag1.mt.ic.ac.uk [155.198.96.22]) by judy.ic.ac.uk (8.7.5/8.7.5) with SMTP id SAA28492 for ; Wed, 26 Jun 1996 18:45:40 +0100 (BST) Received: from anxa03.cc.ic.ac.uk by mtcmsa.mt.ic.ac.uk (5.x/4.1) id AA09634; Wed, 26 Jun 1996 18:45:26 +0100 Date: Wed, 26 Jun 1996 18:45:16 +0100 Message-Id: <9606261745.AA09634@mtcmsa.mt.ic.ac.uk> X-Sender: seth@mtcmsa.mt.ic.ac.uk X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Simon Hogg Subject: MM2 / forcefield parameters for soda/potash glasses Does anyone know of a recent set of forcefield parameters for molecular mechanics (e.g. MM2) of glasses. I would like information on for silicon - oxygen - sodium - potassium - calcium, and simple things like that. I would like to look at the interaction of corrosion-susceptible glasses with water, for example diffusion processes. In particular, the effect of surface treatments (organo-silanes) and their effect on reducing water adsorption. -- Simon Hogg s.hogg@ic.ac.uk Imperial College, London, UK From jeff@elmer.bnpi.com Wed Jun 26 16:56:40 1996 Received: from beavis.bnpi.com for jeff@elmer.bnpi.com by www.ccl.net (8.7.5/950822.1) id QAA27651; Wed, 26 Jun 1996 16:37:37 -0400 (EDT) From: Received: from elmer.bnpi.com by beavis.bnpi.com (AIX 3.2/UCB 5.64/4.03) id AA16799; Wed, 26 Jun 1996 15:37:08 -0500 Received: by elmer.bnpi.com (AIX 3.2/UCB 5.64/4.03) id AA16478; Wed, 26 Jun 1996 14:42:24 -0500 Date: Wed, 26 Jun 1996 14:42:24 -0500 Message-Id: <9606261942.AA16478@elmer.bnpi.com> To: chemistry@www.ccl.net Subject: Plackett-Burman Design software I recently asked what software is available for doing Plackett-Burman designs. Thank you to all of you who replied. Here is a list of the responses I received. ----------------------------------------------------------------------- >From Frits Daalmans, frits@chemde4.leidenuniv.nl I found the following references in Box, Hunter & Hunter's "Statistics for Experimenters" (p. 398): R.L Plackett, J.P Burman, "The design of optimum multifactorial experiments", Biometrika, 33 (1946), p. 305 G.E.P Box, K.B. Wilson, "On the experimental attainment of optimum conditions", Roy. Stat. Soc., Ser. B, 13 (1951), p. 1 ----------------------------------------------------------------------- >From Dimitris K. Agrafiotis, dimitris@3dp.com The NCSS software has a procedure for Placket-Burman design. Check http://www.ncss.com/ncssupgr.html. ----------------------------------------------------------------------- >From Gregory L. Durst, gdurst@dowelanco.com Experimental Design Calculator (specifically does P-B designs) CARD -Design of Experiements Software for chemists & Chem Eng. Available from: WindowChem Software 420 Executive Court North Fairfield, CA 94585 phone: 707/864-0845 ----------------------- JMP - Statistics and DOE Available from: SAS Institute SAS Campus Drive Cary, NC 27513 I'm most familiar with JMP for the Mac or PC as well to do DOE. I like JMP because it does D-optimal designs as well as factorials and variants of. JMP was written by the folks at SAS. ----------------------------------------------------------------------- >From Jose Ignacio Garcia-Laureiro, jig@qorg.unizar.es There is at least one more possibility, namely, the NEMROD package (NEMROD states for New Methodology of Research using Optimal Designs). This software runs on PC, and it is distributed by the Laboratoire de Prospective Reactionelle et Analyse de l'Information, in the Aix-Marseille University. The authors are Prof. R. Phan-Tan-Luu and Prof. D. Mathieu. Apart from Plackett-Burman designs, it contains many other kinds of experimental designs. My version is in french, but I do not know if an english version is available. ----------------------------------------------------------------------- >From Eric Martin, martine@chiron.com ECHIP runs on a PC and can do Plackett-Burman designs. I like the package. It is easy to use, flexible, and has good support. The company is: ECHIP, Incorporated 724 Yorklyn Road Hockessin, DE 19707 ----------------------------------------------------------------------- >From John Mullay, JMULLAY@aol.com I've used Design Ease and found it to be quite useful. However I mostly use it for the fractional factorials (rather than Plackett Burman). It is especially useful since it gives the confounding patterns which are helpful in coming up with more complicated designs - you know when there are more than 2 levels (when aren't there). Two other products are E-Chip (can only be leased) and Statgraphics. I'm sure there are a host of others also. I should mention that Design Ease is somewhat limited with regard to graphics capabilities. Suggest looking at other fractional factorials so that you will at least know what the confounding is in case you need to do further work. ----------------------------------------------------------------------- I also found the following 2 packages but do not have any first hand experience with them. DOE-PC IV >from SciTech International, 2525 N. Elston Ave, Chicago, IL 60647-2003 EXPERtIMENTAL DESIGN >from B. Deming, Statistical Programs, 9941 Rowlett, Suite 6, Houston, TX 77075 Phone: 713-947-1551, Fax: 713-947-0604