From chemistry-request@server.ccl.net Thu Mar 30 08:08:05 2000 Received: from chu.Chem.nthu.edu.tw (Chu.Chem.nthu.edu.tw [140.114.45.233]) by server.ccl.net (8.8.7/8.8.7) with SMTP id IAA17417 for ; Thu, 30 Mar 2000 08:08:03 -0500 Received: by chu.Chem.nthu.edu.tw (AIX 3.2/UCB 5.64/4.03) id AA10992; Sun, 31 Mar 1991 20:21:52 +0800 From: lin@chu.Chem.nthu.edu.tw (Chiu-Ling Lin) Message-Id: <9103311221.AA10992@chu.Chem.nthu.edu.tw> Subject: Canadian Computational Chemistry Conference? To: CHEMISTRY@server.ccl.net Date: Sun, 31 Mar 1991 20:21:51 +0800 (TAIST) X-Mailer: ELM [version 2.4 PL25] Content-Type: text Hi, Can anyone tell me the web site of Canadian Computational Chemistry "Conference", and I am not sure the whole name of that conference. But I heard some information about it, and it seems it will be held on July or August, 2000. Any reply will be appreciated! Ling Lin From chemistry-request@server.ccl.net Thu Mar 30 08:24:24 2000 Received: from c008.sfo.cp.net (c008-h017.c008.sfo.cp.net [209.228.14.206]) by server.ccl.net (8.8.7/8.8.7) with SMTP id IAA17537 for ; Thu, 30 Mar 2000 08:24:24 -0500 Message-Id: <200003301324.IAA17537@server.ccl.net> Received: (cpmta 10865 invoked from network); 30 Mar 2000 05:22:09 -0800 Received: from pcb4122.univ-lemans.fr (193.52.30.155) by smtp.cristal.org with SMTP; 30 Mar 2000 05:22:09 -0800 X-Sent: 30 Mar 2000 13:22:09 GMT X-Sender: pop@mail.cristal.org X-Mailer: QUALCOMM Windows Eudora Pro Version 4.0.1 Date: Thu, 30 Mar 2000 15:22:05 +0200 To: chemistry@ccl.net From: Armel Le Bail Subject: Re: CCL:How to build PC clusters for MD simulation Cc: Florent.Calvayrac@univ-lemans.fr Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" >Please let me know how to build PC cluster There is a brand new one here, with detailed explanations and pictures : http://weblotus.univ-lemans.fr/w3lotus/index.html Best, Armel Le Bail - Universite du Maine, Laboratoire des Fluorures, CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9, France http://www.cristal.org/ From chemistry-request@server.ccl.net Thu Mar 30 10:36:58 2000 Received: from fyserv1.fy.chalmers.se (fyserv1.fy.chalmers.se [129.16.110.66]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA18201 for ; Thu, 30 Mar 2000 10:36:55 -0500 Received: from patrikj (ftf-pc32.fy.chalmers.se [129.16.112.162]) by fyserv1.fy.chalmers.se (8.8.8/8.8.8) with SMTP id RAA29411 for ; Thu, 30 Mar 2000 17:36:43 +0200 (MET DST) Message-Id: <4.1.20000330173409.009764e0@fy.chalmers.se> X-Sender: patrikj@fy.chalmers.se X-Mailer: QUALCOMM Windows Eudora Pro Version 4.1 Date: Thu, 30 Mar 2000 17:39:36 +0200 To: chemistry@ccl.net From: Patrik Johansson Subject: SCRF with zwitterions Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi all I am trying to run an SCRF run in G98 with the SCI-PCM model (Solvent=Water). However, the procedure fails after a number of iterations having problems with the integrals. The program suggests more integration points (and I have no idea how to increase those) or a different set of integration origins (likewise). As the molecule in question is a zwitterion (Tyrosine) I wonder if anyone has had the same experience with such systems or has suggestions on how to solve the problems. all the best Patrik Dr. Patrik Johansson Experimental Physics Chalmers University of Technology 412 96 Gothenburg SWEDEN From chemistry-request@server.ccl.net Thu Mar 30 12:10:16 2000 Received: from mjco-s2.ice.mpg.de (mjco-s2.ice.mpg.de [195.37.47.3]) by server.ccl.net (8.8.7/8.8.7) with SMTP id MAA18741 for ; Thu, 30 Mar 2000 12:10:16 -0500 Received: from ice.mpg.de (unverified [195.37.47.89]) by mjco-s2.ice.mpg.de (EMWAC SMTPRS 0.83) with SMTP id ; Thu, 30 Mar 2000 19:10:26 +0200 Message-ID: <38E38A5C.411B65BF@ice.mpg.de> Date: Thu, 30 Mar 2000 19:09:48 +0200 From: Christoph Steinbeck Reply-To: steinbeck@ice.mpg.de Organization: Max-Planck-Institute of Chemical Ecology X-Mailer: Mozilla 4.7 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: ccl Subject: Scaling of G98 on Clusters Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Greetings everybody, this question goes to those who use Gaussian 98 (or maybe also other versions) on workstations clusters. I'm currently in the process of evaluating g98 with linda my new 16-node linux cluster. Each node is a 550 Mhz Pentium III with 128 MB of RAM and a 6 GB hard disk. Communication is done via a 100 MBit ethernet and the 16 nodes are separated from the institutes network by a switch. The calculations I'm interested in are of the type indicated by the example listed below, which essentially are composite jobs with geometry optimizations on B3LYP/6-31G(d) level followed by a carbon shift calculation on the same level. Now, I ran the jobs with a-pinene and abietic acid (a mono- and a diterpene) with 1, 4, 8, 12 and 16 nodes to see how the setup scales. What I see is an almost linear scaling up to 4 nodes. With eight nodes the effective speedup is still nice with 6.41 where perfect behaviour obviously would be 8.00. But then it gets worse as you see and when going from 12 to 16 nodes the calculation even slows down. Here are the numbers. Nodes Effective speedup 1 1 4 3,93 8 6,41 10 8,55 12 8,67 16 7,9 This is with a-pinen (C10H16). When more than doubling the size of the molecule with abietic acid (C20H30O2) the tendency is a little better (8 nodes take 41 h, 16 nodes take 30 h). Is this bad scaling to be expected? The graph on the gaussian web site shows the speedup of the calculations up to six nodes and I begin to understand why that is :-) In many publications on beowulf clusters you find the statement that in many cases one can expect near linear scaling of those cluster up to 16 nodes. I understand that this highly depends on the type of calculation, so am I stuck with my problem, or are there ways to optimize the behaviour by tuning the settings? BTW, I'm using the standard (install time) settings for g98 and linda. Any comments are very much appreciated. Cheers, Chris -- Dr. Christoph Steinbeck (http://www.ice.mpg.de/departments/ChemInf) MPI of Chemical Ecology, Tatzendpromenade 1a, 07745 Jena, Germany Tel: +49(0)3641 643644 - Fax: +49(0)3641 643665 What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. ---------------- %Chk=abieticacid #T B3LYP/6-31G(d) Opt Test Name: Z:\gaussian\abietinsaeure.mol MOPAC file created on 22/12 17:49:56 1998 by HYPERCHEM 0 1 C,0,0.,0.,0. C,1,1.5115 [ ... stuff deleted here ...] H,20,1.1137,5,111.4364,6,74.9555,0 H,22,0.9669,19,110.5133,21,-178.666,0 --Link1-- %Chk=abieticacid %NoSave #T B3LYP/6-31G(d) NMR Test Geom=AllCheck Guess=Read ---------------- From chemistry-request@server.ccl.net Thu Mar 30 09:32:44 2000 Received: from mgw2.merck.com (bugs.merck.com [155.91.6.30]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA17915 for ; Thu, 30 Mar 2000 09:32:44 -0500 Received: from clu2.merck.com ([54.3.194.102]) by mgw2.merck.com (PMDF V5.2-32 #36699) with ESMTP id <01JNN0SSQYAQ000XP5@mgw2.merck.com> for CHEMISTRY@server.ccl.net; Thu, 30 Mar 2000 09:31:53 EST Date: Thu, 30 Mar 2000 09:31:29 -0500 From: "Bayly, Chris" Subject: RE: Canadian Computational Chemistry Conference? To: CHEMISTRY@server.ccl.net, "'lin@chu.Chem.nthu.edu.tw'" Cc: "'Hughes, Lise'" Message-id: MIME-version: 1.0 Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id JAA17916 Ling Lin: Thanks for asking about the 4th Canadian Computational Chemistry Conference. It will be held July 30-Aug.3 2000. The web site is: http://www.sims.nrc.ca/sims/c4_e.html The site will soon be updated to reflect our recently-finalized list of speakers, which I give below. The session titles are as follows: Advances in quantum chemistry methodologies Advances in classical and quantum dynamics Electron/proton transfer problems Materials modeling QM/MM methodologies Scoring functions Free Energy of Solvation Cheminformatics Advances in force fields New computing models Invited Speakers: Rod Bartlett, University Of Florida, USA Axel Becke, Queens University, Canada Hans Joachim Böhm, Hoffman-LaRoche, Basel, Switzerland Dave Case, Scripps, USA David Clary, University College, London, UK Toshikazu Ebisuzaki, RIKEN, Japan Martin Field, IBS, Grenoble, France Bill Goddard, Cal Tech, USA Thomas Halgren, Schrodinger Inc., USA Sharon Hammes- Schiffer, University of Notre Dame, USA Anthony Hopfinger, University of Illinois, USA Richard Hull, Merck, USA Rajiv Kalia, Louisiana State University, USA Peter Kollman, University of California, San Francisco, USA Raymond Kapral, University of Toronto, Canada Paul Labute, Chemical Computing Group Inc., Canada Alex MacKerrell, University of Maryland, USA Nancy Makri, University of Illinois, USA Dennis Newns, IBM, Yorkton Heights, USA Anthony Nicholls, Open Eye Software, USA David Pearlman, Vertex Pharmaceuticals, USA Benoit Roux, Cornell Medical School, USA Alain St-Amant, University of Ottawa, Canada Otto Sankey, Arizona State University, USA Jeremy Schofield, University of Toronto, Canada John Tse, National Research Council, Canada Gennady Verkhivker, Agouron Pharmaceuticals, USA David Wardlaw, Queens University, Canada Birgitta Whaley, University of California, Berkeley, USA Tom Ziegler, University of Calgary, Canada Our call for posters has been sent out. Please hit the web site to find out the details...maybe we'll see you there! Christopher ------------------------------------------------------------------ Christopher Bayly, Ph.D. Merck Frosst Canada & Co., 16711 Trans-Canada Hwy, Kirkland, Quebec, H9H 3L1 Tel. (514) 428-3403; Fax (514) 428-4900; e-mail bayly@merck.com ------------------------------------------------------------------ > ---------- > From: lin@chu.Chem.nthu.edu.tw[SMTP:lin@chu.Chem.nthu.edu.tw] > Sent: Sunday, March 31, 1991 7:21 AM > To: CHEMISTRY@server.ccl.net > Subject: CCL:Canadian Computational Chemistry Conference? > > Hi, > Can anyone tell me the web site of Canadian Computational > Chemistry "Conference", and I am not sure the whole name > of that conference. But I heard some information about it, > and it seems it will be held on July or August, 2000. > > Any reply will be appreciated! > > Ling Lin > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To > Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net > 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: > jkl@ccl.net > > > > > From chemistry-request@server.ccl.net Thu Mar 30 14:26:48 2000 Received: from pollux.chem.umn.edu (pollux.chem.umn.edu [128.101.156.56]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA19451 for ; Thu, 30 Mar 2000 14:26:47 -0500 Received: (from cramer@localhost) by pollux.chem.umn.edu (8.9.3/8.9.3) id NAA12766 for chemistry@ccl.net; Thu, 30 Mar 2000 13:26:49 -0600 (CST) From: Christopher Cramer Message-Id: <200003301926.NAA12766@pollux.chem.umn.edu> Subject: Theor. Chem. Acc. New Century Issue To: chemistry@ccl.net Date: Thu, 30 Mar 2000 13:26:49 -0600 (CST) X-Mailer: ELM [version 2.5 PL2] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 8bit Last month, Theoretical Chemistry Accounts (TCA) published its New Century Issue. Each member of the editorial board selected one or more papers from the 20th century and wrote a 2-4 page perspective on the influence that the work had on theoretical chemistry/computational chemistry/molecular modeling. One of the motivations for this issue was to provide a historical context that would be readily accessible to newcomers to the field. I attach below the Table of Contents, hoping it will be of interest to List subscribers. If your library subscribes to TCA, you can probably access the issue online at http://link.springer.de/link/service/journals/00214/tocs/t0103003.htm Apologies for some non-ASCII characters and some odd wraps of long titles. Chris Cramer Editor, TCA Table of Contents Vol. 103 Issue 3/4 C.J. Cramer, D.G. Truhlar: preface: A new century of theoretical chemistry Theor Chem Acc 103 (2000) 3/4, 167-167 DOI 10.1007/s002149900104 Article in PDF format (32 KB) Bernd Artur Hess: perspective: Perspective on "Zur Quantentheorie der Spektrallinien" Sommerfeld A (1916) Ann Phys (Leipzig) 51:1-94, 125-167 Theor Chem Acc 103 (2000) 3/4, 168-170 DOI 10.1007/s002149900081 Article in PDF format (73 KB) B. M. Pettitt: perspective: A Perspective on "Volume and heat of hydration of ions" Born M (1920) Z Phys 1: 45 Theor Chem Acc 103 (2000) 3/4, 171-172 DOI 10.1007/s002149900036 Article in PDF format (57 KB) John C. Tully: perspective: Perspective on "Zur Quantentheorie der Molekeln" Born M, Oppenheimer R (1927) Ann Phys 84: 457 Theor Chem Acc 103 (2000) 3/4, 173-176 DOI 10.1007/s002149900049 Article in PDF format (101 KB) Gernot Frenking: perspective: Perspective on "Wechselwirkung neutraler Atome und homšopolare Bindung nach der Quantenmechanik" Heitler W, London F (1927) Z Phys 44: 455-472 Theor Chem Acc 103 (2000) 3/4, 177-179 DOI 10.1007/s002149900040 Article in PDF format (78 KB) Trygve Helgaker, Wim Klopper: perspective: Perspective on "Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium" Hylleraas EA (1929) Z Phys 54: 347-366 Theor Chem Acc 103 (2000) 3/4, 180-181 DOI 10.1007/s002149900051 Article in PDF format (58 KB) Werner Kutzelnigg: perspective: Perspective on "Quantum mechanics of many-electron systems" Dirac PAM (1929) Proc R Soc Lond Ser A 123: 714 Theor Chem Acc 103 (2000) 3/4, 182-186 DOI 10.1007/s002149900029 Article in PDF format (99 KB) Gernot Frenking: perspective: Perspective on "Quantentheoretische BeitrŠge zum Benzolproblem. I. Die Elektronenkonfiguration des Benzols und verwandter Beziehungen" HŸckel E (1931) Z Phys 70: 204-286 Theor Chem Acc 103 (2000) 3/4, 187-189 DOI 10.1007/s002149900023 Article in PDF format (86 KB) George A. Petersson: perspective: Perspective on "The activated complex in chemical reactions" Eyring H (1935) J Chem Phys 3: 107 Theor Chem Acc 103 (2000) 3/4, 190-195 DOI 10.1007/s002149900102 Article in PDF format (113 KB) Jacopo Tomasi: perspective: Cavity and reaction field: "robust" concepts. Perspective on "Electric moments of molecules in liquids" Onsager L (1936) J Am Chem Soc 58: 1486 Theor Chem Acc 103 (2000) 3/4, 196-199 DOI 10.1007/s002149900044 Article in PDF format (77 KB) Bruce C. Garrett: perspective: Perspective on "The transition state method" Wigner E (1938) Trans Faraday Soc 34: 29-41 Theor Chem Acc 103 (2000) 3/4, 200-204 DOI 10.1007/s002149900046 Article in PDF format (82 KB) C. R. A. Catlow: perspective: Perspective on "Conduction in polar crystals. I. Electrolyte conduction in solid salts" Mott NF, Littleton MJ (1938) Trans Faraday Soc 34: 485 Theor Chem Acc 103 (2000) 3/4, 205-208 DOI 10.1007/s002149900035 Article in PDF format (171 KB) Susan C. Tucker: perspective: Reaction rates in condensed phases. Perspective on "Brownian motion in a field of force and the diffusion model of chemical reactions" Kramers HA (1940) Physica 7:284 Theor Chem Acc 103 (2000) 3/4, 209-211 DOI 10.1007/s002149900074 Article in PDF format (68 KB) Daan Frenkel: perspective: Perspective on "The effect of shape on the interaction of colloidal particles" Onsager L (1949) Ann NY Acad Sci 51: 627 Theor Chem Acc 103 (2000) 3/4, 212-213 DOI 10.1007/s002149900018 Article in PDF format (49 KB) Pekka Pyykkš: perspective: Perspective on Norman Ramsey's theories of NMR chemical shifts and nuclear spin-spin coupling Phys Rev 77: 567 (1950) to Phys Rev 91: 303 (1953) Theor Chem Acc 103 (2000) 3/4, 214-216 DOI 10.1007/s002149900011 Article in PDF format (89 KB) Michael C. Zerner: perspective: Perspective on "New developments in molecular orbital theory" Roothaan CCJ (1951) Rev Mod Phys 23: 69-89 Theor Chem Acc 103 (2000) 3/4, 217-218 DOI 10.1007/s002149900010 Article in PDF format (73 KB) Shigeki Kato: perspective: Perspective on "A molecular orbital theory of reactivity in aromatic hydrocarbons" Fukui K, Yonezawa T, Shingu H (1952) J Chem Phys 20: 722 Theor Chem Acc 103 (2000) 3/4, 219-220 DOI 10.1007/s002149900031 Article in PDF format (51 KB) Michael B. Hall: perspective: Perspective on "The spectra and electronic structure of the tetrahedral ions MnO-4, CrO-4, and ClO-4" Wolfsberg M, Helmholz L (1952) J Chem Phys 20:837-843 Theor Chem Acc 103 (2000) 3/4, 221-224 DOI 10.1007/s002149900058 Article in PDF format (86 KB) William L. Jorgensen: perspective: Perspective on "Equation of state calculations by fast computing machines" Metropolis N, Rosenbluth AE, Rosenbluth MN, Teller AH, Teller E (1953) J Chem Phys 21: 1087-1092 Theor Chem Acc 103 (2000) 3/4, 225-227 DOI 10.1007/s002149900053 Article in PDF format (80 KB) Bjšrn O. Roos: perspective: Perspective on "Quantum theory of many-particle systems I, II, and III" Lšwdin P-O (1955) Phys Rev 97:1474-1520 Theor Chem Acc 103 (2000) 3/4, 228-230 DOI 10.1007/s002149900076 Article in PDF format (188 KB) JosŽ M. Lluch: perspective: Perspective on "On the theory of oxidation-reduction reactions involving electron transfer. I" Marcus RA (1956) J Chem Phys 24: 966-978 Theor Chem Acc 103 (2000) 3/4, 231-233 DOI 10.1007/s002149900016 Article in PDF format (73 KB) Daan Frenkel: perspective: Perspective on "Statistical mechanical theory of irreversible processes. I. General theory and simple applications to magnetic and conduction problems." Kubo R (1957) J Phys Soc Jpn 12: 570 Theor Chem Acc 103 (2000) 3/4, 234-235 DOI 10.1007/s002149900019 Article in PDF format (46 KB) William H. Miller: perspective: Using classical mechanics in a quantum framework. Perspective on "Semiclassical description of scattering" Ford KW, Wheeler JA (1959) Ann Phys (NY) 7: 259 Theor Chem Acc 103 (2000) 3/4, 236-237 DOI 10.1007/s002149900012 Article in PDF format (68 KB) J‡nos G. çngy‡n: perspective: Chemical building blocks in quantum chemical calculations. Perspective on "The density matrix in many-electron quantum mechanics I. Generalized product functions. Factorization and physical interpretation of the density matrices" McWeeny R (1959) Proc R Soc Lond Ser A 253: 242-259 Theor Chem Acc 103 (2000) 3/4, 238-241 DOI 10.1007/s002149900048 Article in PDF format (87 KB) David R. Yarkony: perspective: Perspective on "Some recent developments in the theory of molecular energy levels" Longuet-Higgins HC (1961) Adv Spectrosc 2:429-472. The geometric phase effect Theor Chem Acc 103 (2000) 3/4, 242-247 DOI 10.1007/s002149900061 Article in PDF format (139 KB) Mark S. Gordon, Jan H. Jensen: perspective: Perspective on "The physical nature of the chemical bond" Ruedenberg K (1962) Rev Mod Phys 34: 326-376 Theor Chem Acc 103 (2000) 3/4, 248-251 DOI 10.1007/s002149900034 Article in PDF format (83 KB) Myung-Hwan Whangbo: perspective: Perspective on "An extended HŸckel theory. I. Hydrocarbons" Hoffmann R (1963) J Chem Phys 39:1397-1412 Theor Chem Acc 103 (2000) 3/4, 252-256 DOI 10.1007/s002149900064 Article in PDF format (100 KB) Richard Lavery: perspective: Perspective on "Stereochemistry of polypeptide chain conformations" Ramachandran GN, Ramakrishnan C, Sasisekharan V (1963) J Mol Biol 7: 95-9 Theor Chem Acc 103 (2000) 3/4, 257-258 DOI 10.1007/s002149900022 Article in PDF format (54 KB) Matthias Ernzerhof, Gustavo E. Scuseria: perspective: Perspective on "Inhomogeneous electron gas" Hohenberg P, Kohn W (1964) Phys Rev 136: B864 Theor Chem Acc 103 (2000) 3/4, 259-262 DOI 10.1007/s002149900030 Article in PDF format (87 KB) Peter J. Rossky: perspective: Perspective on "Correlations in the motion of atoms in liquid argon" Rahman A (1964) Phys Rev 136: 405 Theor Chem Acc 103 (2000) 3/4, 263-264 DOI 10.1007/s002149900020 Article in PDF format (48 KB) E. J. Baerends: perspective: Perspective on "Self-consistent equations including exchange and correlation effects" Kohn W, Sham LJ (1965) Phys Rev A 140:133-1138 Theor Chem Acc 103 (2000) 3/4, 265-269 DOI 10.1007/s002149900067 Article in PDF format (101 KB) George C. Schatz: perspective: Perspective on "Exchange reactions with activation energy. I. Simple barrier potential for (H, H2)" Karplus M, Porter RN, Sharma RD (1965) J Chem Phys 43: 3259-3287 Theor Chem Acc 103 (2000) 3/4, 270-272 DOI 10.1007/s002149900043 Article in PDF format (66 KB) Rodney J. Bartlett: perspective: Perspective on "On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum-field theoretical methods" C’zek J (1966) J Chem Phys 45:4256 Theor Chem Acc 103 (2000) 3/4, 273-275 DOI 10.1007/s002149900060 Article in PDF format (72 KB) Uzi Kaldor: perspective: Multireference many-body methods. Perspective on "Linked-cluster expansions for the nuclear many-body problem" Bradow BH (1967) Rev Mod Phys 39: 771 Theor Chem Acc 103 (2000) 3/4, 276-277 DOI 10.1007/s002149900014 Article in PDF format (52 KB) Clifford E. Dykstra: perspective: Finding the way through intermolecular forces. Perspective on "Permanent and induced molecular moments and long-range intermolecular forces" Buckingham AD (1967) Adv Chem Phys 12: 107-142 Theor Chem Acc 103 (2000) 3/4, 278-280 DOI 10.1007/s002149900039 Article in PDF format (60 KB) Donald J. Kouri, David K. Hoffman: perspective: Perspective on "Molecular collisions. VIII" Curtiss CF (1968) J Chem Phys 49:1952-1957 Theor Chem Acc 103 (2000) 3/4, 281-285 DOI 10.1007/s002149900070 Article in PDF format (100 KB) K. D. Jordan: perspective: Perspective on "Benzynes, dehydroconjugated molecules, and the interaction of orbitals separated by a number of intervening bonds" Hoffmann R, Imamura A, Hehre WJ (1968) J Am Chem Soc 90: 1499-1509 Theor Chem Acc 103 (2000) 3/4, 286-288 DOI 10.1007/s002149900041 Article in PDF format (88 KB) Odile Eisenstein: perspective: Perspective on "Intermolecular orbital theory of the interactions between conjugated systems." I General theory; II Thermal and photochemical cycloadditions Salem L (1968) J Am Chem Soc 90: 543, 553 Theor Chem Acc 103 (2000) 3/4, 289-291 DOI 10.1007/s002149900054 Article in PDF format (77 KB) D. Thirumalai: perspective: Two landmarks in polymer physics: the Edwards model and de Gennes' observation Theor Chem Acc 103 (2000) 3/4, 292-293 DOI 10.1007/s002149900096 Article in PDF format (55 KB) H. Bernhard Schlegel: perspective: Perspective on "Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory" Pulay P (1969) Mol Phys 17: 197-204 Theor Chem Acc 103 (2000) 3/4, 294-296 DOI 10.1007/s002149900024 Article in PDF format (69 KB) Reinhard Schinke: perspective: Perspective on "Semiclassical theory of atom-diatom collisions: path integrals and the classical S matrix" Miller WH (1970) J Chem Phys 53: 1949-1959 Theor Chem Acc 103 (2000) 3/4, 297-299 DOI 10.1007/s002149900026 Article in PDF format (83 KB) John Z.H. Zhang, D. H. Zhang: perspective: Quantum wavepacket approach to chemical reaction dynamics. Perspective on "Dynamics of the collinear H + H2 reaction. I. Probability density and flux" McCullough EA Jr, Wyatt RE (1971) J Chem Phys 54: 3578 Theor Chem Acc 103 (2000) 3/4, 300-305 DOI 10.1007/s002149900017 Article in PDF format (133 KB) Peter Kollman: perspective: Perspective on "Molecular dynamics study of liquid water" Rahman A, Stillinger FH (1971) J Chem Phys 55: 3336-3359 Theor Chem Acc 103 (2000) 3/4, 306-307 DOI 10.1007/s002149900052 Article in PDF format (51 KB) Christopher J. Cramer: perspective: Sugar anomerism - a short and sweet digression Perspective on "The application of ab initio molecular orbital theory to the anomeric effect" Jeffrey GA, Pople JA, Radom L (1972) Carbohydr Res 25:117 Theor Chem Acc 103 (2000) 3/4, 308-310 DOI 10.1007/s002149900068 Article in PDF format (63 KB) Dennis R. Salahub: perspective: From X-scattered wave to end-of-the-century applications of density functional theory in chemistry. Perspective on "Chemical bonding of a molecular transition-metal ion in a crystalline environment" Johnson KH, Smith FC Jr (1972) Phys Rev B 5: 831-843 Theor Chem Acc 103 (2000) 3/4, 311-312 DOI 10.1007/s002149900098 Article in PDF format (59 KB) A. P. J. Jansen, R.A. van Santen: perspective: Perspective on "Self-consistent molecular Hartree-Flock-Slater calculations" Baerends EJ, Ellis DE, Ros P (1973) Chem Phys 2:41 Theor Chem Acc 103 (2000) 3/4, 313-314 DOI 10.1007/s002149900071 Article in PDF format (50 KB) Petr C‡rsky, Rudolf Zahradn’k: perspective: Perspective on "MO approach to electronic spectra of radicals" C‡rsky P, Zahradn’k R (1973) Top Curr Chem 43: 1 Theor Chem Acc 103 (2000) 3/4, 315-316 DOI 10.1007/s002149900091 Article in PDF format (68 KB) Michael A. Robb: perspective: Perspective on "Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems" Paldus J (1974) J Chem Phys 61: 5321 Theor Chem Acc 103 (2000) 3/4, 317-321 DOI 10.1007/s002149900050 Article in PDF format (95 KB) Hans-Joachim Werner: perspective: Perspective on "Theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions" Wilfried Meyer (1976) J Chem Phys 64: 2901 Theor Chem Acc 103 (2000) 3/4, 322-325 DOI 10.1007/s002149900097 Article in PDF format (77 KB) David C. Clary: perspective: Perspective on "Quantum mechanical reactive scattering for three-dimensional atom plus diatom systems. II. Accurate cross sections for H + H2" Schatz GC, Kuppermann A (1976) J Chem Phys 65: 4668-4692 Theor Chem Acc 103 (2000) 3/4, 326-327 DOI 10.1007/s002149900032 Article in PDF format (57 KB) Jiali Gao: perspective: Perspective on "Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme" Warshel A, Levitt M (1976) J Mol Biol 103:227-249 Theor Chem Acc 103 (2000) 3/4, 328-329 DOI 10.1007/s002149900077 Article in PDF format (49 KB) K. N. Houk: perspective: Perspective on "Theoretical interpretation of 1-2 asymmetric induction. The importance of antiperiplanarity" Anh NT, Eisenstein O (1977) Nouv J Chim 1: 61-70 Theor Chem Acc 103 (2000) 3/4, 330-331 DOI 10.1007/s002149900037 Article in PDF format (64 KB) David A. Case: perspective: Perspective on "Dynamics of folded proteins" McCammon JA, Gelin BR, Karplus M (1977) Nature 267: 585-590 Theor Chem Acc 103 (2000) 3/4, 332-334 DOI 10.1007/s002149900025 Article in PDF format (78 KB) B. J. Berne: perspective: Perspective on "Statistical mechanics of isomerization dynamics in liquids and the transition state approximation" Chandler D (1978) J Chem Phys 68:2959 Theor Chem Acc 103 (2000) 3/4, 335-336 DOI 10.1007/s002149900059 Article in PDF format (51 KB) Arieh Warshel: perspective: Perspective on "The energetics of enzymatic reactions" Warshel A (1978) Proc Natl Acad Sci USA 75: 5250 Theor Chem Acc 103 (2000) 3/4, 337-339 DOI 10.1007/s002149900047 Article in PDF format (70 KB) James R. Chelikowsky: perspective: The origin of the pseudopotential density functional method. Perspective on "Microscopic theory of phase transformation and lattice dynamics of Si" Yin MT, Cohen ML (1980) Phys Rev Lett 45:1004-1007 Theor Chem Acc 103 (2000) 3/4, 340-342 DOI 10.1007/s002149900056 Article in PDF format (71 KB) F. Javier Luque, Josep Maria L—pez, Modesto Orozco: perspective: Perspective on "Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects" Miertus S, Scrocco E, Tomasi J (1981) Chem Phys 55: 117 Theor Chem Acc 103 (2000) 3/4, 343-345 DOI 10.1007/s002149900013 Article in PDF format (124 KB) Yingkai Zhang, Weitao Yang: perspective: Perspective on "Density-functional theory for fractional particle number: derivative discontinuities of the energy" Perdew JP, Parr RG, Levy M, Balduz JL Jr Theor Chem Acc 103 (2000) 3/4, 346-348 DOI 10.1007/s002149900021 Article in PDF format (78 KB) Donald G. Truhlar: perspective: Perspective on "Principles for a direct SCF approach to LCAO-MO ab initio calculations" Almlšf J, Faegri K Jr, Korsell K (1982) J Comput Chem 3:385-399 Theor Chem Acc 103 (2000) 3/4, 349-352 DOI 10.1007/s002149900072 Article in PDF format (68 KB) Paul W. Ayers, Mel Levy: perspective: Perspective on "Density functional approach to the frontier-electron theory of chemical reactivity" Parr RG, Yang W (1984) J Am Chem Soc 106: 4049-4050 Theor Chem Acc 103 (2000) 3/4, 353-360 DOI 10.1007/s002149900093 Article in PDF format (129 KB) Krishnan Raghavachari: perspective: Perspective on "Density functional thermochemistry. III. The role of exact exchange" Becke AD (1993) J Chem Phys 98:5648 - 52 Theor Chem Acc 103 (2000) 3/4, 361-363 DOI 10.1007/s002149900065 Article in PDF format (65 KB) -- Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 -------------------------- Phone: (612) 624-0859 || FAX: (612) 626-2006 cramer@pollux.chem.umn.edu http://pollux.chem.umn.edu/~cramer From chemistry-request@server.ccl.net Thu Mar 30 16:53:11 2000 Received: from carbon.chem.ucla.edu (carbon.chem.ucla.edu [128.97.35.55]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA20092 for ; Thu, 30 Mar 2000 16:53:10 -0500 Received: from red5 (pc-ll.chem.ucla.edu [128.97.35.245]) by carbon.chem.ucla.edu (8.9.1a/8.9.1) with ESMTP id NAA19213 for ; Thu, 30 Mar 2000 13:53:10 -0800 (PST) Message-Id: <4.2.0.58.20000330140414.00adf3d0@mbi.ucla.edu> X-Sender: lavelle@mbi.ucla.edu X-Mailer: QUALCOMM Windows Eudora Pro Version 4.2.0.58 Date: Thu, 30 Mar 2000 14:11:25 -0800 To: CCL From: Laurence Lavelle Subject: Athlon Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Well hands down Athlon's are running faster or much faster wrt Intel. A number of sources say dual Athlons are expected in the third quarter of this year. So expect shipping in 4th quarter ? Dual 1GHz Athlon with 200MHz bus would be great in 3-4 quarter (although not yet clear if Rambus would be supported). Thanks for all replies, Laurence Laurence """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""" Laurence Lavelle, Ph.D. University of California Los Angeles Department of Chemistry & Biochemistry and Molecular Biology Institute Laboratory of Structural Biology & Molecular Medicine Los Angeles, CA 90095-1570, USA Email:LAVELLE@MBI.UCLA.EDU Phone (Office): (310) 825-2083 Room 3048A Young Hall Fax: (310) 206-4038 Phone (Lab): (310) 206-8270 Room 269B MBI http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""" From chemistry-request@server.ccl.net Thu Mar 30 16:53:28 2000 Received: from yakko.cimav.edu.mx (root@[207.248.161.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA20103 for ; Thu, 30 Mar 2000 16:53:26 -0500 Received: from glossman ([207.248.161.148]) by yakko.cimav.edu.mx (8.9.3/8.9.3) with SMTP id OAA32059 for ; Thu, 30 Mar 2000 14:59:36 -0700 Message-ID: <00a201bf9a9a$c1f89c80$94a1f8cf@cimav.edu.mx> From: "Dr. Daniel Glossman" To: "Computational Chemistry List" Subject: hyperpolarizability tensor Date: Thu, 30 Mar 2000 14:53:23 -0800 Dear netters: In a G98 frequency calculation some components of the polarizability and hyperpolarizability tensors are printed in the output file. -- What do these components are? -- Is there any way to make Gaussian print all the components? (I have already read the Freq part of the manual, but it is still not clear to me). Also, at the end of the calculations, exact and approximate polarizability tensors are given in the output. How is (I mean, by which method) is the approximate polarizability calculated? Any reference will be wellcome. Thanks in advance. Best regards Dr. Daniel Glossman Mitnik *************************************************************************= Dr. Daniel Glossman Mitnik Centro de Investigaci=F3n en Materiales Avanzados (CIMAV) Departamento de Pol=EDmeros = Phone: (52) 1 4391151 Miguel de Cervantes 120 = FAX: (52) 1 4391112 Complejo Industrial Chihuahua = E-mail: glossman@mail.cimav.edu.mx Chihuahua, Chih. 31109 = glossman@hotmail.com Mexico *************************************************************************= From chemistry-request@server.ccl.net Thu Mar 30 21:40:23 2000 Received: from aleph.net.uniovi.es (aleph.net.uniovi.es [156.35.11.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA22106 for ; Thu, 30 Mar 2000 21:40:23 -0500 Received: from pinon.ccu.uniovi.es (pinon.ccu.uniovi.es [156.35.31.1]) by aleph.net.uniovi.es (PMDF V5.2-32 #38866) with ESMTP id <01JNO4WNLSU000FB8V@aleph.net.uniovi.es> for chemistry@ccl.net; Fri, 31 Mar 2000 04:40:18 +0200 (MET) Received: (from pueyo@localhost) by pinon.ccu.uniovi.es (8.9.2/8.9.2) id EAA15102; Fri, 31 Mar 2000 04:40:14 +0200 (METDST) Date: Fri, 31 Mar 2000 04:40:14 +0200 (METDST) From: Victor Lua~na Subject: Re: CCL:Theor. Chem. Acc. New Century Issue To: chemistry@ccl.net, owner-chemistry@server.ccl.net Message-id: <200003310240.EAA15102@pinon.ccu.uniovi.es> MIME-version: 1.0 Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT > Date: Thu, 30 Mar 2000 13:26:49 -0600 (CST) > From: Christopher Cramer > > Last month, Theoretical Chemistry Accounts (TCA) published its New Century > Issue. Each member of the editorial board selected one or more papers from > the 20th century and wrote a 2-4 page perspective on the influence that > the work had on theoretical chemistry/computational chemistry/molecular > modeling. One of the motivations for this issue was to provide a historical > context that would be readily accessible to newcomers to the field. This is an important attempt and the TCA issue could become highly valued as an educational material. On the other hand, even though it is obvious that a lot of subjectivity is involved in choosing a list of relevant papers, it is a little perturbing to notice that workers such as Mulliken, Bader, Boyd, Clementi, Huzinaga or Shavitt, to name a very few, have not influenced the field in the opinion of the TCA board. Best regards, Victor Lua~na victor@carbono.quimica.uniovi.es From chemistry-request@server.ccl.net Thu Mar 30 23:55:17 2000 Received: from ms.dicp.ac.cn ([159.226.159.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA22810 for ; Thu, 30 Mar 2000 23:55:12 -0500 Received: from lgh ([159.226.159.123]) by ms.dicp.ac.cn (8.8.5/SCO5) with SMTP id JAA19735 for ; Fri, 31 Mar 2000 09:18:45 +0800 (CST) Message-Id: <200003310118.JAA19735@ms.dicp.ac.cn> Date: Fri, 31 Mar 2000 10:21:50 -0800 From: student Reply-To: chenhua@ms.dicp.ac.cn To: "CHEMISTRY@ccl.net" Subject: about coordinate of lone pair electron Organization: Dalian Institute of Chemical Physics X-mailer: FoxMail 2.1 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear netter: i am sorry for ask this question again,because i has not got answer from anyone as now. my question is that : Are there web page or free software for automatically adding coordination of lone pair electron of O,N,P,S from file in which there are only coordinations of atoms in CCL. thanks in advance!!!!