From victor@ignet.odessa.ua Thu Apr 3 04:33:37 1997 Received: from iron.tenet.odessa.ua for victor@ignet.odessa.ua by www.ccl.net (8.8.3/950822.1) id DAA26848; Thu, 3 Apr 1997 03:40:58 -0500 (EST) Received: from ignet.ignet.odessa.ua (root@tenet.ignet.odessa.ua [194.44.73.200]) by iron.tenet.odessa.ua (8.6.12/8.6.12) with ESMTP id LAA10372 for ; Thu, 3 Apr 1997 11:39:46 +0300 Received: from 194.44.73.91.ignet.odessa.ua (L136.ignet.odessa.ua [194.44.73.136]) by ignet.ignet.odessa.ua (8.7.3/8.6.9) with SMTP id GAA01207 for ; Thu, 3 Apr 1997 06:02:46 +0200 Message-Id: <1.5.4.32.19970403040838.00665ab8@relay1.ignet.odessa.ua> X-Sender: victor@relay1.ignet.odessa.ua X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset=koi8-r Date: Thu, 03 Apr 1997 07:08:38 +0300 To: CHEMISTRY@www.ccl.net From: "Victor Kuz'min" Subject: subscribe Subscribe Victor E. Kuz`min E-mail: victor@ignet.odessa.ua From ccl@www.ccl.net Thu Apr 3 12:33:42 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id MAA00189; Thu, 3 Apr 1997 12:27:55 -0500 (EST) Received: from shannon.sissa.it for demaria@sissa.it by bedrock.ccl.net (8.8.3/950822.1) id MAA07997; Thu, 3 Apr 1997 12:26:44 -0500 (EST) Received: (from demaria@localhost) by shannon.sissa.it (8.8.2/8.8.2) id TAA31876 for chemistry@ccl.net; Thu, 3 Apr 1997 19:26:10 +0200 From: Leonardo Demaria Message-Id: <199704031726.TAA31876@shannon.sissa.it> Subject: STO two-center overlap integrals. To: chemistry@ccl.net Date: Thu, 3 Apr 1997 19:26:10 +22310718 (MET_DST) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Hi everybody, I need to calculate STO two-center overlap integrals between s and p type orbitals for general n. Does any one know about a Fortran 77 subroutine that does this task? I thank you all in advance. Best regards, Leonardo De Maria From John_Beckerle@quickmail.clemson.edu Thu Apr 3 12:33:49 1997 Received: from CLEMSON.EDU for John_Beckerle@quickmail.clemson.edu by www.ccl.net (8.8.3/950822.1) id MAA00141; Thu, 3 Apr 1997 12:23:23 -0500 (EST) Received: from quickmail.clemson.edu (quickmail.clemson.edu [130.127.8.57]) by CLEMSON.EDU (8.7.5/8.7.3) with SMTP id MAA21730 for ; Thu, 3 Apr 1997 12:23:00 -0500 (EST) Message-ID: Date: 3 Apr 1997 12:23:29 -0500 From: "John Beckerle" Subject: "Best" Multiprocessor Platf To: "List CCL" X-Mailer: Mail*Link SMTP-QM 3.0.2 We are seriously considering investing in a multiprocessor compute server. The candidates include the IBM SP2, SGI Origin2000, Sun Ultra HPC, DEC Alphaserver and other similar machines. We are probably looking at something on the order of 8 processors and 2GB of memory, although expandability and upgradability are important. The system is supposed to serve a variety of engineering and scientific high performance computing needs, not just computational chemistry. I would like to poll the collective experience of CCL as to what is the best platform, and even more importantly, which platforms should be avoided for computational chemistry applications. I am interested in hearing about real experience with software availability, incompatibilities, and performance surprises (including effective use of parallelism), both good and bad. We are interested in the full range of computational chemistry applications including SCF and MD. I would like to stress that I am looking for good and bad experiences with effectively using any of these multiprocessor machines and the roadblocks others have encountered. I am not so interested in relatively minor differences in performance of the individual CPUs, benchmarks, etc. I want to know if they can be used effectively without miracles. I am already familiar with the extensive evaluation of workstation performance by Martyn Guest, as well as Milan Hodoscek's comparison for parallel MD speedups. As I don't subscribe to CCL at this time, please respond directly to: beckerj@clemson.edu I will summarize to the list if their is interest. John Beckerle Clemson University beckerj@clemson.edu From jtgolab@amoco.com Thu Apr 3 13:38:30 1997 Received: from interlock.amoco.com for jtgolab@amoco.com by www.ccl.net (8.8.3/950822.1) id NAA00635; Thu, 3 Apr 1997 13:27:01 -0500 (EST) Received: by interlock.amoco.com id AA12192 (InterLock SMTP Gateway 3.0 for chemistry@www.ccl.net); Thu, 3 Apr 1997 12:27:00 -0600 Message-Id: <199704031827.AA12192@interlock.amoco.com> Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-4); Thu, 3 Apr 1997 12:27:00 -0600 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-3); Thu, 3 Apr 1997 12:27:00 -0600 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-2); Thu, 3 Apr 1997 12:27:00 -0600 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-1); Thu, 3 Apr 1997 12:27:00 -0600 From: jtgolab@amoco.com (Joe Golab) Date: Thu, 3 Apr 1997 10:13:46 -0600 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Summary of responses to "CCL: IRIX 6.2+ and MSC's XMOL" Cc: jtgolab@amoco.com Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="MimeMultipartBoundary" --MimeMultipartBoundary Content-Type: text/plain; charset=us-ascii This is the third attempt to post this summary. Sorry for bandwidth if any of you has seen it before. ------------------------------ Forward Header ------------------------------ Date: March 27, 1997 RE: Summary of responses to "CCL: IRIX 6.2+ and MSC's XMOL" >-- Original Question >! Dear CCL: >! >! Recently, we upgraded our Silicon Graphics equipment to IRIX 6.2. After >! that, Xmol stopped working (% xmol - Exec format error) because Xmol uses >! the COFF binary format. According to Xmol's creators (Minnesota's SC), >! "There are not plans to produce a new XMol distribution". >! >! We have been looking for an alternative to Xmol. So far, we haven't had >! much luck to duplicate Xmol's "Extras/Animate" feature. We have found that >! feature very useful when looking at optimization runs, IRC runs, etc. The >! animation button basically reads and displays a series of geometries from an >! Xmol input file. >! >! Can anyone suggest an alternative software product for UNIX machines? >! We have tried Rasmol and have not had any luck getting it to do animation >! using a series of separate geometries. (Which should not be taken as a slam >! to Rasmol which we have found useful for Web presentations.) >! >! If any replies are received, I'll post the summary. Thank you. >! >! -- >! >! :Joe >! jtgolab@amoco.com >! (630) 961-7878 >-- Executive Summary 1) Source Code to Xmol is not available (to the best of my knowledge). It was only distributed via executable code. I (for one) wish one of the commerical software vendors would investigate the possibility of distributing a working copy of Xmol. As far as I know, MSC has no plans for it beyond what is on their web site now. (Hint, Hint, Knudge, Knudge, Wink, Wink - Know what I mean?) 2) Suggested Replacements a) VMD - http://www.ks.uiuc.edu/Research/vmd/ b) MOLDEN - http://www.caos.kun.nl/~schaft/molden/molden.html c) Chime - http://www.mdli.com/chemscape d) gOpenMol - http://laaksonen.csc.fi/gopenmol/gopenmol.htmls >-- Response *> Hi again Joe. I don't use Xmol, but would the MOLDEN program do what *> you need? I use it to visualize geometry optimizations, vibrational *> frequencies, and orbitals from Gaussian and sometimes GAMESS. It's *> free and has a web page: *> http://www.caos.kun.nl/~schaft/molden/molden.html *> *> Good luck! *> *> ---------------------------------------------- *> Dr. Karl K. Irikura *> Physical and Chemical Properties Division *> National Institute of Standards and Technology *> Gaithersburg, MD 20899 *> voice: 301-975-2510 fax: 301-975-3670 *> e-mail: karl.irikura@nist.gov *> ---------------------------------------------- >-- Response *> try using Chime as a plugin of a web page. It allows animations. *> You only will have to set up a web page to do the embedding. *> *> Chemscape Chime is free downloadable from http://www.mdli.com/chemscape *> *> Rene P.F. Kanters *> Chemistry Project Specialist *> Chemistry Department *> University of Richmond VA 23173 *> *> phone: (804) 287-6873 *> email: rkanters@richmond.edu *> www: http://www.richmond.edu/~rkanters *> http://www.science.richmond.edu/~kanters >-- Response *> You might want to try VMD, just released to the public on Mar 25. It's *> homepage is http://www.ks.uiuc.edu/Research/vmd/ *> *> David E. Reichert, Ph.D. *> Mallinckrodt Inst. of Radiology *> Div. Radiation Sciences *> phone: (314)362-8461 *> fax: (314)362-9940 *> e-mail: reichertd@mirlink.wustl.edu >-- Response *> I use vmd to display dynamics (results from MD and normal modes). *> I think vmd can use Xmol's xyz files, however I never tried that. *> Instead, I wrote a little program that generates dcd files that *> vmd can read. You are welcome to have it, if you want. *> I found that vmd makes very fast and very pretty animation. *> I you don't know where to find vmd on the net, I cal dig it up for you. *> *> Hope that helps, Gert *> *> Gert von Helden *> Dept. of molecular and Laser Physics, University of Nijmegen, Netherlands *> e-mail: gertvh@sci.kun.nl, phone: (+31) 24 3652179, fax: (+31) 24 3653311 >-- Response *> Did you tried the molden software ? *> I use it on IRIX6.2 but you should have gaussian output. *> Is it your case *> *> Dorothee Berthomieu *> ************************************************** *> Laboratoire des Materiaux et Procedes Membranaires *> UMR CNRS 5635 *> Ecole Nationale Superieure de Chimie de Montpellier *> 8, rue de l'Ecole Normale *> 34296 MONTPELLIER cedex 5 *> Tel : (33) 467 14 43 40 *> Telecopie : (33) 467 14 43 47 *> email : bertho@crit1.univ-montp2.fr *> http://www.dr13.cnrs.fr/lmpm/fequ.html#DEPOCVD >-- Response *> Have you tried MolDen? It can read various file types (e.g. Gaussian *> output) and animate things like structures and vibrational modes. *> *> Nick *> *> ============================================================================ *> Nicholas A. Nystrom, Ph.D. Pittsburgh Supercomputing Center *> Scientific Specialist Mellon Institute Building *> email: nystrom@psc.edu 4400 Fifth Avenue *> voice: +1 412-268-1592 fax: -5832 Pittsburgh, PA 15213 USA *> ============================================================================ >-- Response *> Can't you get the xmol source code? All you should *> need to do is to rebuild the executable. If the program *> is being distributed form an academic center, I would *> be surprised if they would not hand out the source. *> *> Good luck, *> *> Randy *> *> All opinions expressed here are mine, not my employer's *> *> ///////////////////////////////////////////////////////////////////////// *> \\ Randy J. Zauhar, PhD | E-mail: zauhar@tripos.com // *> \\ Tripos, Inc. | : zauhar@fastrans.net // *> \\ 1699 S. Hanley Rd., Suite 303 | Phone: (314) 647-1099 Ext. 3382 // *> \\ St. Louis, MO 63144 | // *> ///////////////////////////////////////////////////////////////////////// *> ** ** *> ** "If you have conceptions of things that you can have no conception ** *> ** of, then the conception and the thing appear to co-incide." ** *> ** --- C.G. Jung ** *> ************************************************************************* >-- Response *> Joe, I assume the source for XMol was never distributed? Does anybody own *> it currently? If they're not going to make a new distribution, what's *> happening to the program? *> *> All that's required is a recompile on an appropriate SGI... *> *> Joe *> *> -- *> *> Joe Leonard Phone: +1 314 647 8837 x3204 *> Tripos, Inc. Fax: +1 314 647 9241 *> 1699 S. Hanley Rd. email: jle@tripos.com *> St. Louis, MO 63144 USA after-hours: jle@world.std.com >-- Response *> We went through exactly the same process. We're presently using the package *> VMD. You can obtain a copy via http://www.ks.uiuc.edu/Research/vmd/ . It can *> read in multi-frame XYZ files. Might be worth a try.... *> *> Regards, *> Mike *> *> ------------------------------------------------------------------- *> | Mike Fearn, Tel : UK (01684) 896536 | *> | Room PA101, Fax : UK (01684) 896150 | *> | D.R.A, Malvern, | *> | Worcs. WR14 3PS Email : hp003@dra.hmg.gb | *> ------------------------------------------------------------------- >-- Response *> There are certainly a lot of options. Let me suggest one further: *> *> The gOpenMol program at: *> *> http://laaksonen.csc.fi/gopenmol/gopenmol.htmls *> *> Regards, *> *> -leif laaksonen *> *> ------------------------------------------------------------------- *> 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 --------- >-- Response *> This seems to be a common question lately as more and more *> people upgrade to 6.x . You might want to look at our visualization *> program, VMD, at http://www.ks.uiuc.edu/Research/vmd/ . It was *> developed for, amoung other things, the visualization of MD *> trajectories. *> *> I doesn't read XYZ files directly, but if you have Babel *> installed (http://mercury.aichem.arizona.edu/babel.html) it VMD *> will call it and to the conversion to a set of PDB files automatically, *> then read them in. To the user, you wouldn't even notice the exchange. *> *> Andrew *> dalke@ks.uiuc.edu -- :Joe jtgolab@amoco.com (630) 961-7878 +---------------------------------------------------+ | I bet the sparrow looks at the parrot and thinks, | | yes, you can talk, but LISTEN TO YOURSELF! | | - Jack Handey | +---------------------------------------------------+ --MimeMultipartBoundary-- From ccl@www.ccl.net Thu Apr 3 17:37:48 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id RAA02236; Thu, 3 Apr 1997 17:10:24 -0500 (EST) Received: from interlock.lubrizol.com for chaka@lubrizol.com by bedrock.ccl.net (8.8.3/950822.1) id RAA20640; Thu, 3 Apr 1997 17:10:23 -0500 (EST) From: Received: by interlock.lubrizol.com id AA12651 (InterLock SMTP Gateway 3.0 for CHEMISTRY@ccl.net); Thu, 3 Apr 1997 17:10:24 -0500 Message-Id: <199704032210.AA12651@interlock.lubrizol.com> Received: by interlock.lubrizol.com (Protected-side Proxy Mail Agent-1); Thu, 3 Apr 1997 17:10:24 -0500 Date: Thu, 3 Apr 1997 16:23:24 -0500 To: CHEMISTRY@ccl.net Subject: Comp. Chem. Reception at ACS in San Francisco Cc: chaka@lubrizol.com RECEPTION ANNOUNCEMENT INDUSTRIAL APPLICATIONS OF COMPUTATIONAL CHEMISTRY RECEPTION American Chemical Society Meeting in San Francisco Sunday evening, 6 - 9 pm April 13, 1997 ANA Hotel Metropolitan I Suite "Bring Your Unsolved Problems to the Experts" At the reception there will be an opportunity to informally present a poster and/or 2 minute oral presentation about an unsolved problem you wish to discuss with your colleagues. Then mingle with the experts from industry and academia and enjoy the refreshments! *********************************************************************** RECEPTION AND SYMPOSIUM ARE SPONSORED BY IBM CORPORATION MOLECULAR SIMULATIONS, INC. *********************************************************************** For more information, please contact the organizers: Anne Chaka Rick Ross The Lubrizol Corp. PPG Industries chaka@lubrizol.com rbross@ppg.com 216-943-1200 x2027 412-492-5359 ************SYMPOSIUM TECHNICAL PROGRAM************************ The Symposium on Industrial Applications of Computational Chemistry in the Computers in Chemistry Division comprises seven sessions from Sunday morning, April 13, through Wedensday morning, April 16. The sessions are as follows: Materials Properties Polymers Catalysis Automotive, Coatings, and the Petroleum Industry Molecular Properties Process Simulation Solvation and Surfactants Sunday Morning Industrial Applications of Computational Chemistry: Materials Properties Moscone Center Room 123, Exhibit Level 9:00--22. Computational materials science applications at the Hughes Research Laboratories. M. F. Gyure, R. N. Schwartz . Hughes Research Labs 9:30--23. Glass-densification under 193-nm laser exposure:Experiment and theory. D. C. Allan, C. Smith, N. F. Borrelli, T. P. Seward III . Corning Incorporated 10:00--24. Industrial applications of polymorph prediction. F. J. Leusen 10:30--25. Local density-functional theory study of paramagnetic ion-doped BaLiF3 for information storage applications. F. Tsobnang, I. Lado, A. Le Mhaut, J. C. Fayet . Universite du Maine 11:00--26. Industrial applications of computational materials science:Current status and future directions. S. J. Mumby . Molecular Simulations 11:30--27. A framework for approaching industrial problems by molecular simulation. J. M. Newsam. Molecular Simulations Sunday Afternoon Industrial Applications of Computational Chemistry: Polymers Moscone Center Room 123, Exhibit Level 1:30--48. Molecular modeling of polymers. S. H. Jacobson. Hoechst Celanese 2:00--49. Applications of molecular dynamics to the study of thermal degradation in polymers. M. R. Nyden. NIST 2:30--50. Prediction of stress-strain curves of semicrystalline polymers with rubbery amorphous phase. J. Bicerano, N. Grant, J. Seitz, K. Pant, Dow Chemical 3:00--51. Physical properties of PEN by amorphous cell simulation. J. M. O'Reilly, D. R. Perchak. Eastman Kodak. 3:30--52. Acyl and alkyl attack in the imidization reaction of poly(methyl methacrylate) (PMMA):A computational study. S. Fitzwater. Rohm and Haas 4:00--53. Rational design of next generation polycarbonates. C. W. Ulmer II, D. A. Smith, N. Teich, K. Miaskiewicz, P. Nagy, B. G. Sumpter, D. W. Noid. The DAS Group 4:30--54. Density functional study of initiators for polymerization of -caprolactones. P. W-C. Kung, N. Tanpipat, J. Andzelm. Molecular Simulations Sunday Evening Reception 6:00-9:00 pm Industrial Applications of Computational Chemistry Reception RBring Your Unsolved or Almost Solved Problems to the ExpertsS Optional Informal Poster and/or 2 minute oral presentation for your topic, then mingle with the experts and enjoy the refreshments Monday Morning Industrial Applications of Computational Chemistry: Catalysis Moscone Center Room 120, Exhibit Level 9:00--65. A computational study of the nature of Ti(IV) active sites in mesoporous titanosilicate catalysts. P. E. Sinclair, C. R. A. Catlow, G. Sankar, J. M. Thomas, T. Maschmeyer. The Royal Institution of Great Britain. 9:30--66. Activation of carbon-hydrogen bonds at transition-metal surfaces. S. Clemendot, C. Guerra, Z. Liu, J. Harris 10:00--67. Modeling of homogeneous catalysis by density-functional molecular dynamics. P. M. Margl, T. K. Woo, L. Deng, T. Ziegler, P. E. Bl¨ochl 10:30--68. Combined quantum mechanical/molecular mechanics (QM/MM) studies of homogeneous catalysis: Static and ab initio molecular dynamics investigations. T. K. Woo, P. M. Margl, L. Deng, T. Ziegler 11:00--69. Catalysts and sorbents:Industrial modeling applications and opportunities. C. M. Freeman, A. M. Gorman, C. M. K¨olmel 11:30--70. New reactors based on heat-tense catalytic surfaces. V. I. Anikeev, N. A. Kuzin, A. V. Gudkov Monday Afternoon Industrial Applications of Computational Chemistry: Automotive, Coatings, and Petroleum Moscone Center Room 130, Exhibit Level 1:30--104. Universal behavior in adhesion. J. R. Smith 2:00--105. Theoretical results on the mechanism of catalytic NO decomposition over Cu zeolites. W. F. Schneider, K. C. Hass, R. Ramprasad, J. B. Adams 2:30--106. Computational studies of the photochemistry of benzotriazole UV stabilizers. K. C. Hass, W. F. Schneider, C. M. Estevez, R. D. Bach 3:00--107. Theoretical study of the reaction of the chlorine atom with hydrocarbons. A. M. Chaka 3:30--108. Computational chemistry applications in an industrial coatings research laboratory. R. B. Ross 4:00--109. A joint QSAR project between LZ and Purdue University employing neural networks and first principles modeling. D. T. Daly, A. M. Chaka, V. Venkatasubramanian, A. Sundarum, J. Carruthers 4:30--110. Thermodynamical study of factors influencing polysulfides C-S and S-S bonds heterolytic scissions, Presulfiding agents for the oil refinery industry. J. Joffre, C. Moreau, J. C. Duchet, J. Leglise Tuesday Morning Industrial Applications of Computational Chemistry: Molecular Properties Moscone Center Room 130, Exhibit Level 9:00--144. High-performance electronic structure methods: Practicable techniques. G. Fitzgerald 9:45--145. Accurate thermochemistry:The parameterized multireference perturbation PMPx approach. M. Dupuis, K. Hirao, M. Yamanishi 10:15--146. Theoretical insight into the scaling of third-order nonlinear optical properties for polyenes and cyanines. B. M. Pierce 10:45--147. Binding energy calculations of HIV-2 protease inhibitors. P. H. Lee, G. M. Maggiora, W. J. Howe, K. W. Watenpaugh, P. K. Tomich, B. Honig 11:15--148. Experimental and theoretical studies of LED-compatible fluorogenic K+ sensing molecules. S-H. Chou, J. G. Bentsen, E. M. Cross, C. C. Nagel, J. E. Trend Tuesday Afternoon Industrial Applications of Computational Chemistry: Process Simulation Moscone Center Room 110, Exhibit Level 2:00--173. Industrial applications of modeling. N. Quirke 2:45--174. Making better technical business decisions with chemistry modeling. J. T. Golab, M. R. Green 3:15--175. Calculating chemical reaction equilibria using the reaction ensemble method. W. R. Smith, I. Nezbeda, M. Strnad 3:45--176. Kinetic parameters for hydrocarbon conversion reactions. J. K. Perry, W. A. Goddard III, A. Patel, N. Reynolds, J. Shinn, R. Frazier 4:15--177. Kinetic theory of transport in molecular sieve catalysts. S. M. Auerbach 4:45--178. Mathematical modeling of gas-phase catalytic copolymerization of propylene with ethylene in a system with two reactors. V. I. Anikeev Wednesday Morning Industrial Applications of Computational Chemistry: Solvation and Surfactants Moscone Center Room 110, Exhibit Level 9:00--296. Mesoscale dynamics of polymer surfactant solutions. J. G. E. M Fraaije, B. A. C. van Vlimmeren, N. M. Maurits 9:30--297. Correlation modeling of surfactants and surface active molecules in solution. M. J. Doyle, D. Rogers 10:00--298. Direct methods for calculating lipophilicity:Application to industrial chemicals. S. A. Best, K. M. Merz Jr., C. H. Reynolds 10:30--299. Molecular modeling studies of solvent solubility parameters and their components. D. Rigby 11:00--300. Parameterization and validation of atomic nonbonded parameters. H. Sun 11:30--301. Materials modeling on the corporate intranet. J. D. Honeycutt From csg.admin@amgen.com Thu Apr 3 19:33:45 1997 Received: from castle-smtp.amgen.com for csg.admin@amgen.com by www.ccl.net (8.8.3/950822.1) id TAA02752; Thu, 3 Apr 1997 19:06:19 -0500 (EST) Received: by castle-smtp.amgen.com; id QAA02037; Thu, 3 Apr 1997 16:06:20 -0800 Received: from www-int.amgen.com(138.133.10.135) by castle-smtp.amgen.com via smap (V3.1) id xma002008; Thu, 3 Apr 97 16:06:11 -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 QAA11356 for ; Thu, 3 Apr 1997 16:06:09 -0800 (PST) Received: from amgen.com (amgengate) by iago.amgen.com (5.x/SMI-SVR4) id AA27678; Thu, 3 Apr 1997 16:06:05 -0800 Message-Id: Date: 3 Apr 1997 16:03:58 -0800 From: "csg admin" Subject: CCL-Temperature Calculation 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 QAA11356 Mail*Link=AE SMTP CCL:Temperature Calculations Dear Netters, I am interested in obtaining Rotational and Vibrational=20 temperature calculations on spherical top molecules. Can anyone=20 provide any info as to what programs are available?... Many Thanks Magan ______________________________________________________________________ M.G. Govender Centre for Theoretical, Computational Chemistry and Vibrational Spectrscopy. Dept of Chemistry & Applied Chemistry University of Natal Private Bag x10 Dalbridge Durban =20 South Africa =20 =20 Phone: +27 - 31 - 2601102 email : govendem@che.und.ac.za govendem@lourie.und.ac.za govendem@hoopoe.und.ac.za =20 =20 oo^o0ooo ooo0ooo ooo0ooo =20 ______________________________________________________________________ -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: GOVENDEM@che.und.ac.za -- Original Sender From: Address: GOVENDEM@che.und.ac.za 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 Apr 1997 12:04:54 -0800 Received: from www-int.amgen.com by dorothy.amgen.com via ESMTP (940816.S= GI.8.6.9/921111.SGI) id LAA16726; Thu, 3 Apr 1997 11:46:36 -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 LAA22441; Thu, 3 Apr 1997 11:46:35 -0800 (PST) Received: by castle-smtp.amgen.com; id LAA21756; Thu, 3 Apr 1997 11:46:34= -0800 Received: from www.ccl.net(128.146.36.5) by castle-smtp.amgen.com= via smap (V3.1) id xma021748; Thu, 3 Apr 97 11:46:32 -0800 Received: for chemistry-request@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA01225; Thu, 3 Apr 1997 14:= 34:38 -0500 (EST) X-Authentication-Warning: www.ccl.net: mail set sender to chemist= ry-request@www.ccl.net using -f Received: from Raven.und.ac.za for GOVENDEM@che.und.ac.za by www.ccl.net (8.8.3/950822.1) id NAA00917; Thu, 3 Apr 1997 13:= 54:41 -0500 (EST) Received: from che.und.ac.za (ChemFS1.ChE.und.ac.za [146.230.128.46]) by = Raven.und.ac.za (8.8.3/8.7.3) with ESMTP id UAA26559 for ; Thu, 3 Apr 1997 20:53:20 +0200 (SAT) Received: from CHEMENG/SpoolDir by che.und.ac.za (Mercury 1.21); 3 Apr 97 20:53:20 +0200 Received: from SpoolDir by CHEMENG (Mercury 1.21); 3 Apr 97 20:53:14 +020= 0 From: "M.Govender" Organization: University of Natal - Durban To: chemistry@www.ccl.net Date: Thu, 3 Apr 1997 20:53:08 SAST Subject: CCL:Temperature Calculations X-Confirm-Reading-To: "M.Govender" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail v3.40 Message-ID: Sender: Computational Chemistry List Errors-To: ccl@www.ccl.net Precedence: bulk From csg.admin@amgen.com Thu Apr 3 19:33:54 1997 Received: from castle-smtp.amgen.com for csg.admin@amgen.com by www.ccl.net (8.8.3/950822.1) id TAA02762; Thu, 3 Apr 1997 19:10:21 -0500 (EST) Received: by castle-smtp.amgen.com; id QAA02187; Thu, 3 Apr 1997 16:10:23 -0800 Received: from www-int.amgen.com(138.133.10.135) by castle-smtp.amgen.com via smap (V3.1) id xma002175; Thu, 3 Apr 97 16:10:00 -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 QAA11599; Thu, 3 Apr 1997 16:09:59 -0800 (PST) Received: from amgen.com (amgengate) by iago.amgen.com (5.x/SMI-SVR4) id AA27739; Thu, 3 Apr 1997 16:09:51 -0800 Message-Id: Date: 3 Apr 1997 16:07:09 -0800 From: "csg admin" Subject: CCL-G-Gaussian94 To: "David De Corte" Cc: 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 QAA11599 Mail*Link=AE SMTP CCL:G:Gaussian94 I had the same problem and found that it can be solved by using a)opt=3Dz-matrix and b)puting "S steps step-size" after the the initial value of the variables being scanned.=20 **************************************** Xiaofeng Duan, Ph.D WL/MLBP, Bldg. 654 2941 P St. Ste. 1 Wright-Patterson AFB, OH 45433 (513)255-9164 duanx@Picard.ml.wpafb.af.mil **************************************** On Thu, 3 Apr 1997, David De Corte wrote: > Hello,=20 >=20 > I've got a small g94 problem. When doing a Scan=3DOpt calculation, the > calculation stops after the first optimisation and does not perform a > scan....No error messages are listed... Does anybody know how to preven= t > this problem? > Kind regards, > David > --=20 > David De Corte =09 > 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/ >=20 > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: david.decorte@unifr.ch > -- Original Sender From: Address: david.decorte@unifr.ch > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coord= inator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: ccl.osc.e= du 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive sear= ch > Web: http://www.ccl.net/chemistry.html=20 >=20 >=20 -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: duanx@Picard.ml.wpafb.af.mil -- Original Sender From: Address: duanx@Picard.ml.wpafb.af.mil 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 Apr 1997 13:05:43 -0800 Received: from www-int.amgen.com by dorothy.amgen.com via ESMTP (940816.S= GI.8.6.9/921111.SGI) id MAA16768; Thu, 3 Apr 1997 12:45:59 -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 MAA27350; Thu, 3 Apr 1997 12:45:57 -0800 (PST) Received: by castle-smtp.amgen.com; id MAA23928; Thu, 3 Apr 1997 12:45:57= -0800 Received: from www.ccl.net(128.146.36.5) by castle-smtp.amgen.com= via smap (V3.1) id xma023917; Thu, 3 Apr 97 12:45:41 -0800 Received: for chemistry-request@www.ccl.net by www.ccl.net (8.8.3/950822.1) id PAA01699; Thu, 3 Apr 1997 15:= 34:47 -0500 (EST) X-Authentication-Warning: www.ccl.net: mail set sender to chemist= ry-request@www.ccl.net using -f Received: from nsrhost.ml.wpafb.af.mil for duanx@Picard.ml.wpafb.af.mil by www.ccl.net (8.8.3/950822.1) id PAA01465; Thu, 3 Apr 1997 15:= 02:37 -0500 (EST) Received: from Picard.ml.wpafb.af.mil by nsrhost.ml.wpafb.af.mil with SMT= P (1.39.111.2/16.2) id AA066467557; Thu, 3 Apr 1997 14:59:17 -0500 Received: by Picard.ml.wpafb.af.mil (4.1/version) id AA03345; Thu, 3 Apr 97 15:02:37 EST Date: Thu, 3 Apr 1997 15:02:37 -0500 (EST) From: Xiaofeng Duan To: David De Corte Cc: chemistry@www.ccl.net Subject: CCL:G:Gaussian94 In-Reply-To: <3343DD20.41C6@unifr.ch> Message-Id: Sender: Computational Chemistry List Errors-To: ccl@www.ccl.net Precedence: bulk