From chemistry-request@server.ccl.net Mon Aug 21 17:34:43 2000 Received: from mailhub.cns.ksu.edu (root@grunt.ksu.ksu.edu [129.130.12.17]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA31408 for ; Mon, 21 Aug 2000 17:34:42 -0400 Received: from ksu.edu (IDENT:tony@[129.130.170.128]) by mailhub.cns.ksu.edu (8.9.1/8.9.1/mailhub+tar) with ESMTP id QAA20352 for ; Mon, 21 Aug 2000 16:34:41 -0500 (CDT) Sender: tony@ksu.edu Message-ID: <39A1B113.59576DBD@ksu.edu> Date: Mon, 21 Aug 2000 17:45:39 -0500 From: Tony Organization: Kansas State University, Department of Chemistry X-Mailer: Mozilla 4.51 [en] (X11; I; Linux 2.2.5-15smp i686) X-Accept-Language: en MIME-Version: 1.0 To: Computational Chemistry List Subject: MS Word and Latex Content-Type: multipart/mixed; boundary="------------45445BBD9C184E2DFF0AA0F7" This is a multi-part message in MIME format. --------------45445BBD9C184E2DFF0AA0F7 Content-Type: multipart/alternative; boundary="------------2F90F4A6540870ED11ABE939" --------------2F90F4A6540870ED11ABE939 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Does anyone know of a software package (not necessarily free/shareware) that can handle both MS Word and LaTeX files? I've seen Scientific Word, but it doesn't look like this will read MS Word files. Thanks in advance for your help. -- ======================================================================== Dr. Antonio M. Ferreira Department of Chemistry Willard Hall Kansas State University Manhattan, Kansas 66506 phone: (785) 532-6072 e-mail: ferreira@ksu.edu ======================================================================== --------------2F90F4A6540870ED11ABE939 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Does anyone know of a software package (not necessarily free/shareware) that can handle both MS Word and LaTeX files? I've seen Scientific Word, but it doesn't look like this will read MS Word files.

Thanks in advance for your help.

-- 
========================================================================
Dr. Antonio M. Ferreira
Department of Chemistry
Willard Hall
Kansas State University
Manhattan, Kansas  66506
phone: (785) 532-6072
e-mail: ferreira@ksu.edu
========================================================================

--------------2F90F4A6540870ED11ABE939-- --------------45445BBD9C184E2DFF0AA0F7 Content-Type: text/x-vcard; charset=us-ascii; name="ferreira.vcf" Content-Transfer-Encoding: 7bit Content-Description: Card for Tony Content-Disposition: attachment; filename="ferreira.vcf" begin:vcard n:Ferreira;Antonio tel;fax:(785) 532-6666 tel;home:(785) 395-5532 tel;work:(785) 532-6072 x-mozilla-html:TRUE org:Kansas State University;Chemistry version:2.1 email;internet:ferreira@ksu.edu title:Research Associate adr;quoted-printable:;;Willard Hall=0D=0ADepartment of Chemistry;Manhattan;Kansas;66506;USA x-mozilla-cpt:;23872 fn:Antonio Ferreira end:vcard --------------45445BBD9C184E2DFF0AA0F7-- From chemistry-request@server.ccl.net Mon Aug 21 20:59:36 2000 Received: from server.biokemi.su.se (server.biokemi.su.se [130.237.179.5]) by server.ccl.net (8.8.7/8.8.7) with SMTP id UAA32254 for ; Mon, 21 Aug 2000 20:59:36 -0400 Received: from mail.biokemi.su.se (unverified [130.237.179.175]) by server.biokemi.su.se (EMWAC SMTPRS 0.83) with SMTP id ; Tue, 22 Aug 2000 03:00:21 +0200 Sender: zhang@ccl.net Message-ID: <39A1CFA2.D4CD34B6@mail.biokemi.su.se> Date: Tue, 22 Aug 2000 02:56:02 +0200 From: Xiao-Ping Zhang Reply-To: zhang@biokemi.su.se X-Mailer: Mozilla 4.72 [en] (X11; U; Linux 2.2.14-12 i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@server.ccl.net Subject: Autodock3 - help for peptide docking Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, Does anybody has successful experience in peptide docking with autodock (I only saw one paper which is in the autodock reference list)? I tried to dock some peptides to a macromolecule. Biochemical data showed the binding difference between different peptides. I hope autodock can repeat the experimental results. Unfortunately, although autodock 3 can find the binding site with high accuracy, but it can not discriminate the peptides for binding in my test(SA and LGA showed the similar results). Any suggestions for peptide docking with autodock 3 are highly appreciated. Thanks! Best regards, Xiao-Ping ****************************** Xiao-Ping Zhang Department of Biochemistry Arrhenius Laboratories of Natural Sciences Stockholm Universities 106 91 Stockholm Sweden Phone: 046-08-162472 /162582 Fax: 046-08-153679 e-mail: zhang@biokemi.su.se From chemistry-request@server.ccl.net Tue Aug 22 03:56:02 2000 Received: from herald.cc.purdue.edu (herald.cc.purdue.edu [128.210.11.29]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA01344 for ; Tue, 22 Aug 2000 03:56:02 -0400 Received: from [209.178.160.70] by herald.cc.purdue.edu with ESMTP for CHEMISTRY@ccl.net; Tue, 22 Aug 2000 02:55:53 -0500 Mime-Version: 1.0 Message-Id: Date: Tue, 22 Aug 2000 01:01:46 -0800 To: CHEMISTRY@ccl.net From: Eric Scerri Subject: DFT, HOMO, LUMO etc Content-Type: text/plain; charset="us-ascii" ; format="flowed" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id DAA01345 elewars@trentu.ca writes, >Sat, 2000 Aug 19 > >Hello, > >We know that in pure DFT (in contrast to wavefunction theory) there are >are no orbitals and there is no wavefunction; the Kohn-Sham orbitals of >current practical DFT methods were introduced to make the calculation of >the electron density tractable. > >QUESTIONS >(1) An important feature of ab initio (and semiempirical) calculations >is that one can visualize the orbitals, particularly the HOMO and LUMO >(frontier orbitals) and make chemical deductions. In a _pure_ DFT >calculation a question about the shape and energy of these orbitals >would be meaningless, right? ---------------------------------------------------------------------- ------------------------ But surely the shape of the electron density which would correspond to these orbitals could still be visualized if necessary, just as electron density can be in the ab initio wavefunction approaches. The two approaches are alternative ways of looking at the micro world. Whether one chooses to visualize, or not, is always an option in any theory. But perhaps you ar asking a more specific question like what do HOMO and LUMO electron density plots look like? Please clarify your question (1) eric scerri ------------------------------------------------- Eric Scerri PhD, Visiting Professor, Department of Chemistry & Biochemistry, UCLA, Los Angeles, CA 90095 USA Editor of "Foundations of Chemistry" http://www.wkap.nl/journalhome.htm/1386-4238 From chemistry-request@server.ccl.net Tue Aug 22 07:54:52 2000 Received: from oc30.uni-paderborn.de (oc30.uni-paderborn.de [131.234.240.90]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA03661 for ; Tue, 22 Aug 2000 07:54:51 -0400 Received: from localhost (cpilger@localhost) by oc30.uni-paderborn.de (SGI-8.9.3/8.9.3) with ESMTP id OAA07745 for ; Tue, 22 Aug 2000 14:02:21 +0200 (CEST) Date: Tue, 22 Aug 2000 14:02:21 +0200 From: Christian Pilger To: chemistry Subject: Design of QSAR-training set In-Reply-To: <003001bffb9d$5b9e4700$c6503fc1@ri.ac.uk> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL'ers, I have a dataset comprised of 62 compounds which I would like to use for QSAR. I got some promising results utilizing the GRID/Golpe procedure on the whole bunch of compounds. Now I wish to split the dataset into a training set and a prediction set in order to validate a model obtained for the training set "quasi-externally". My goal is to screen the descriptor space for compounds that represent the dataset reasonably well. I've employed Factorial Designs (FD) in the pricipal component space for this purpose with little success. Does anyone have experience with this application of FD ? Is anyone aware of other methods to perform this task ? I thought of D-optimal design but have not found suitable tools (programs/source code) for this purpose. All comments are appreciated. Cheers Christian From chemistry-request@server.ccl.net Tue Aug 22 03:54:32 2000 Received: from amon.u-strasbg.fr (amon.u-strasbg.fr [130.79.200.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA01323 for ; Tue, 22 Aug 2000 03:54:31 -0400 Received: from schlitz.u-strasbg.fr (schlitz.u-strasbg.fr [130.79.78.202]) by amon.u-strasbg.fr (8.9.3+Sun/8.9.0) with SMTP id JAA21202 for ; Tue, 22 Aug 2000 09:54:23 +0200 (MET DST) Received: by schlitz.u-strasbg.fr (NX5.67e/NX3.0S) id AA11515; Tue, 22 Aug 00 09:56:03 +0200 Message-Id: <10008220756.AA11515@schlitz.u-strasbg.fr> Content-Type: text/plain Mime-Version: 1.0 (NeXT Mail 3.3 v118.2) Received: by NeXT.Mailer (1.118.2) From: Thomas Simonson Date: Tue, 22 Aug 100 09:56:03 +0200 To: chemistry@ccl.net Subject: TCA New Century Issue I notice John Kirkwood didn't make the TCA "list of influential 20th century papers". The man who discovered the potential of mean force, integral equation theory, the theory of dielectrics, applied continuum electrostatics, etc, etc.... (Then again, Linus Pauling didn't make the list either.) Guess there are just too many pioneers out there. Tom Simonson Begin forwarded message: From: Christopher Cramer Subject: CCL:TCA New Century Issue To: chemistry@ccl.net Date: Mon, 21 Aug 2000 03:10:49 -0500 (CDT) X-Mailer: ELM [version 2.5 PL2] Sender: "Computational Chemistry List" X-Mime-Autoconverted: from 8bit to quoted-printable by amon.u-strasbg.fr id AAA26212 Colleagues, A few months ago, I posted the below message to CCL describing the New Century issue of Theoretical Chemistry Accounts. Since then, I, Springer (the publisher), and other members of the Editorial Board have received many requests for copies of the issue. Based on this demand, Springer has decided to reprint it. In particular, Springer plans to reprint the issue and make it available on a pre-release order basis, i.e., they will print in September a number equivalent to the orders they have received. The issue will have the formal status of a book, including an ISBN: Cramer, C.J., Truhlar, D.G.: Theoretical Chemistry Accounts - New Century Issue, ISBN 3-540-67867-0. The price is DM 79.00 (approx. US-$ 40.00). For those interested, the issue can be ordered by: (1) E-mail to service@springer.de citing the bibliographic information above; or (2) From Springer's Web site http://www.springer.de/customers/oder_books.html--click Order from the Online Catalogue and search for the ISBN above. We hope the theoretical community, and in particular students, will find this issue a useful resource. Sincerely, Chris Cramer and Don Truhlar Editor and Associate Editor, TCA ********** 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 homUopolare 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 BeitrEge zum Benzolproblem. I. Die Elektronenkonfiguration des Benzols und verwandter Beziehungen" H/ckel 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 PyykkU: 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) BjUrn O. Roos: perspective: Perspective on "Quantum theory of many-particle systems I, II, and III" LUwdin 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) JosI 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) JCnos G. nngyCn: 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 H/ckel 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" COzek 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 CCrsky, Rudolf ZahradnOk: perspective: Perspective on "MO approach to electronic spectra of radicals" CCrsky P, ZahradnOk 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 LUpez, 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" AlmlUf 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) -= 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 Tue Aug 22 10:36:50 2000 Received: from correo.uchile.cl (root@correo.uchile.cl [146.83.12.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA04459 for ; Tue, 22 Aug 2000 10:36:40 -0400 From: espec@uchile.cl Received: from abello.dic.uchile.cl (root@abello.dic.uchile.cl [146.83.12.19]) by correo.uchile.cl (8.9.3/8.9.3) with ESMTP id KAA13017 for ; Tue, 22 Aug 2000 10:34:26 -0400 (CST) Received: from aleiva (californio.ciencias.uchile.cl [146.83.58.147]) by abello.dic.uchile.cl (8.9.3/8.9.3) with SMTP id KAA00188 for ; Tue, 22 Aug 2000 10:35:00 -0400 (CST) X-Authentication-Warning: abello.dic.uchile.cl: Host californio.ciencias.uchile.cl [146.83.58.147] claimed to be aleiva Message-ID: <003901c00c46$44ecfd80$933a5392@ciencias.uchile.cl> To: "Computational Chemistry List" References: <39A1B113.59576DBD@ksu.edu> Subject: Re: CCL:MS Word and Latex Date: Tue, 22 Aug 2000 10:35:50 -0400 MIME-Version: 1.0 Content-Type: multipart/related; boundary="----=_NextPart_000_0035_01C00C24.BD65B850"; type="multipart/alternative" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 This is a multi-part message in MIME format. ------=_NextPart_000_0035_01C00C24.BD65B850 Content-Type: multipart/alternative; boundary="----=_NextPart_001_0036_01C00C24.BD65B850" ------=_NextPart_001_0036_01C00C24.BD65B850 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable I recomned you Word2tex (U$45) is a external converter for Microsoft = Word 6.0/95/97/2000, and all other native 32-bit Microsoft Words. = Produces , , , documents. Translates equations (Microsoft Equation = Editor & Design Science MathType supported), document formatting, = tables, figures. You can found in http://www.word2tex.com ----- Original Message -----=20 From: Tony=20 To: Computational Chemistry List=20 Sent: Monday, August 21, 2000 6:45 PM Subject: CCL:MS Word and Latex Does anyone know of a software package (not necessarily = free/shareware) that can handle both MS Word and LaTeX files? I've seen = Scientific Word, but it doesn't look like this will read MS Word files.=20 Thanks in advance for your help.=20 --=20 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Dr. Antonio M. Ferreira Department of Chemistry Willard Hall Kansas State University Manhattan, Kansas 66506 phone: (785) 532-6072 e-mail: ferreira@ksu.edu =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D =20 ------=_NextPart_001_0036_01C00C24.BD65B850 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

I recomned you Word2tex (U$45) is a = external=20 converter for Microsoft Word 6.0/95/97/2000, and all other native = 32-bit=20 Microsoft Words. Produces , = , = , = =20 documents. Translates = equations=20 (Microsoft Equation Editor & Design Science MathType supported), = document=20 formatting, tables, figures. You can found=20 in http://www.word2tex.com

----- Original Message -----

From:=20 Tony =

To: Computational Chemistry List =

Sent: Monday, August 21, 2000 = 6:45=20 PM

Subject: CCL:MS Word and = Latex

Does anyone know of = a software=20 package (not necessarily free/shareware) that can handle both = MS Word and=20 LaTeX files? I've seen Scientific Word, but it doesn't look like = this=20 will read MS Word files.=20

Thanks in advance for your help.

-- 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Dr. Antonio M. Ferreira
Department of Chemistry
Willard Hall
Kansas State University
Manhattan, Kansas  66506
phone: (785) 532-6072
e-mail: ferreira@ksu.edu
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

&= nbsp;=20 ------=_NextPart_001_0036_01C00C24.BD65B850-- ------=_NextPart_000_0035_01C00C24.BD65B850 Content-Type: image/gif; name="latex.gif" Content-Transfer-Encoding: base64 Content-Location: http://www.word2tex.com/latex.gif R0lGODlhHQALAMT/AP///+/v79/f38/Pz7+/v6+vr5+fn4+Pj39/f3BwcGBgYFBQUEBAQDAwMCAg IAAAAMDAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACH5BAEA ABAALAAAAAAdAAsAQAWO4KAcA2QYkEIQikEgJSRDBYMGSREMax/Igl4JgYD8AgfCcVViECBPCGPm lBFnStmiSH0KBous1FvoEWINQmE2nsVkVQiCMXeXBo0fe78XJBArB1N8cFEsNIVGUWwICTJriWUH XG0QfzIimGlsTisQAweQcVdRPzoObw1rAiozAapWRYYLMwqOhLhXjwKEIQA7 ------=_NextPart_000_0035_01C00C24.BD65B850 Content-Type: image/gif; name="latex2e.gif" Content-Transfer-Encoding: base64 Content-Location: http://www.word2tex.com/latex2e.gif R0lGODlhJwAMAMT/AP///+/v79/f38/Pz7+/v6+vr5+fn4+Pj39/f3BwcGBgYFBQUEBAQDAwMCAg IAAAAMDAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACH5BAEA ABAALAAAAAAnAAwAQAW7oIEgBiQM0KiOAuS6qsm6Qvu6xpKMDAoRCEaiNDKZFouWQLEwCBhQBmRw ILgYVgOBIL1aU4hX4cUY30zdG9ZFSNrWxrPAERjYlt4zPJ5PKYAvAWMICTcHARCIZ4uLS38EBQ2M jAFbV2YGhWEQa5Y3AQwlEIcuBZAKi52jopxWXAwjCZKjCmaJB31kBAa4Aw1mcEUoAS0DBXRnSalf pmpfCH+bELZwB6YFNaY+k2dFNF/cOInhclvm4OQ3IQA7 ------=_NextPart_000_0035_01C00C24.BD65B850 Content-Type: image/gif; name="amslatex.gif" Content-Transfer-Encoding: base64 Content-Location: http://www.word2tex.com/amslatex.gif R0lGODlhPQAMAMT/AP///+/v79/f38/Pz7+/v6+vr5+fn4+Pj39/f3BwcFxcXEBAQDAwMCAgIBAQ EAAAAMDAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACH5BAEA ABAALAAAAAA9AAwAQAX/ICSOxTKe6Bggy1KoBUIE0AERB2HkhoEKB4QAEnstGIPTAhGwDRyBRLIU XRqGpwCOoPOJBrsZ5CEahr+IAm10aJpEiAbqSRARFo4XyiQw6+8jZCQiBQ1rKQUKb2UpEDQICSIB WCNvBQIKdTdvmiiQNyktR4IQBgteAQoCDwYIKg4ECDIii3p2iw8EiYMQDUmNEAKfhF4QCEjAycAE uVyyykqL0KmP0hBvAUgGNIA1KQNyEAO2KkG11kSuBQ82jW8GBAxr3esFXApeDG0pOptsDJRWQNln zIEALlgWrJhEIMGQbmO+BCP0zA4Eh2UeDLmEQIEIKfEOyIPzS4kkVyMgJpJZ8UVTPEmUTgjQw4CB JhbQcp4gVUpnGQUl52zzCY2LUQIxT4QAADs= ------=_NextPart_000_0035_01C00C24.BD65B850 Content-Type: image/gif; name="amslat2e.gif" Content-Transfer-Encoding: base64 Content-Location: http://www.word2tex.com/amslat2e.gif R0lGODlhRgANAMT/AP///+/v79/f38/Pz7+/v6+vr5+fn4+Pj39/f3BwcGBgYFBQUEBAQCsrKxAQ EAAAAMDAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACH5BAEA ABAALAAAAABGAA0AQAX/ICSOAzKe6CkcRzAGROwKkBDfxIDaBD3EqdMCkTg5EgEDxNCADIoExsCh QCCUp0ChEUswSAmu6yEqQAiLg4jwaB0aDIYCUiC4RjHEV3TYC5UBClR3J3sGaDpnfmQiA2oQfUEG c0EndpWYmZqbnCICcJ0GRU5YI3uOh2t7BEEMrGYiBi4FfideDA0OI32ssQUPTy8PBFa9XwMwAYlR I4yATgMDDIRL1JhJNBAKDXd6nZyMEAEmm0kHiUK1mgcGtAsvBGIQ3FcEbwQFlCMCCA00aKy0IFBg 7YQVP/xSaIHErdKeAgEWZGMGCUEdYj4aDMgG4YqTcFlM0NoFsqMDOzMaUzRB8QWWI1XNRLjotaXX iwXUZvUawEhAPnLEphDBM6rQLkuLCBh4t0bEUD4zaxho94iEDkAORPH5wuNbJZA2M3UNQsABOXGE 7nnFpMcKggWlOoUAADs= ------=_NextPart_000_0035_01C00C24.BD65B850-- From chemistry-request@server.ccl.net Tue Aug 22 11:02:21 2000 Received: from mserv3.dl.ac.uk (root@mserv3.dl.ac.uk [148.79.80.28]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA04647 for ; Tue, 22 Aug 2000 11:02:20 -0400 Received: from tca7.dl.ac.uk (tca7.dl.ac.uk [193.62.112.105]) by mserv3.dl.ac.uk (8.9.3/8.9.3/[ref postmaster@dl.ac.uk]) with ESMTP id QAA07784; Tue, 22 Aug 2000 16:02:31 +0100 Received: from dl.ac.uk by tca7.dl.ac.uk (8.9.3/1.1.27.5/13Jul00-0147PM) id PAA0000001714; Tue, 22 Aug 2000 15:59:52 +0100 (BST) Message-Id: <200008221459.PAA0000001714@tca7.dl.ac.uk> Sender: H.G.Schreckenbach@dl.ac.uk Date: Tue, 22 Aug 2000 15:59:52 +0100 From: Georg Schreckenbach <"h.g.schreckenbach"@dl.ac.uk (Georg Schreckenbach)> Reply-To: Georg Schreckenbach Organization: CLRC Daresbury Lab X-Mailer: Mozilla 4.7 [en] (X11; I; OSF1 V5.0 alpha) X-Accept-Language: en MIME-Version: 1.0 To: Thomas Simonson CC: CCL Subject: TCA New Century Issue -- selection of articles References: <10008220756.AA11515@schlitz.u-strasbg.fr> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Thomas, I recall that a similar discussion had been on the CCL before, when the special issue was announced first (look into the CCL archives in case you are interested ...) The outcome was that the choice of articles was purely subjective (as also explained by Chris Cramer in his mail, see below). This is, in fact, part of the fun of reading this particular issue -- at least as far as I am concerned. > 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. Best regards, Georg From chemistry-request@server.ccl.net Tue Aug 22 11:57:08 2000 Received: from gate.syntem-sa.fr (gate.syntem-sa.fr [146.19.248.65]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA04899 for ; Tue, 22 Aug 2000 11:57:08 -0400 Received: (from uucp@localhost) by gate.syntem-sa.fr (980427.SGI.8.8.8/980728.SGI.AUTOCF) id RAA33457; Tue, 22 Aug 2000 17:52:08 +0200 (MDT) Received: from syntem.eerie.fr(10.0.0.2) by gate.syntem-sa.fr via smap (4.1) id xma434513; Tue, 22 Aug 00 17:51:44 +0200 Received: from syntem.eerie.fr (eva.syntem-sa.fr [10.0.0.34]) by laetitia.syntem-sa.fr (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id RAA32956; Tue, 22 Aug 2000 17:49:25 +0200 (MDT) Sender: elie@syntem.eerie.fr Message-ID: <39A2A233.77CDF73A@syntem.eerie.fr> Date: Tue, 22 Aug 2000 17:54:27 +0200 From: Elie Giraud Reply-To: egiraud@syntem.eerie.fr Organization: syntem X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: fr, en MIME-Version: 1.0 To: Christian Pilger CC: chemistry Subject: Re: CCL:Design of QSAR-training set References: Content-Type: text/plain; charset=iso-8859-1 X-MIME-Autoconverted: from 8bit to quoted-printable by laetitia.syntem-sa.fr id RAA32956 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id LAA04900 Dear Christian, In constrained situations, D-optimal design is the best choice. You can do such a selection in your PP space by using MODDE (Umetri Sofwares): WWW.umetrics.com. If needed, I can give you some useful references. Tchao, Elie. Christian Pilger wrote: > > Dear CCL'ers, > > I have a dataset comprised of 62 compounds which I would like to > use for QSAR. I got some promising results utilizing the GRID/Golpe > procedure on the whole bunch of compounds. Now I wish to split the dataset > into a training set and a prediction set in order to validate a model > obtained for the training set "quasi-externally". > My goal is to screen the descriptor space for compounds that represent the > dataset reasonably well. I've employed Factorial Designs (FD) in the > pricipal component space for this purpose with little success. Does anyone > have experience with this application of FD ? > Is anyone aware of other methods to perform this task ? I thought of > D-optimal design but have not found suitable tools (programs/source code) > for this purpose. > All comments are appreciated. > > Cheers > > Christian > -- �� Elie Giraud Synt:em Junior Research Scientist Parc Scientifique G.Besse Pharmaco Informatics 30000 Nimes email: egiraud@syntem.eerie.fr France Tel: +33 (0)4 66 04 86 66 Fax: +33 (0)4 66 04 86 67 �� Discover New Drugs, Discover Synt:em http://www.syntem.com �� From chemistry-request@server.ccl.net Tue Aug 22 14:03:18 2000 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA05576 for ; Tue, 22 Aug 2000 14:03:18 -0400 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id OAA18125; Tue, 22 Aug 2000 14:03:03 -0400 (EDT) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Tue, 22 Aug 2000 14:03:03 -0400 (Eastern Daylight Time) Received: from lvlxch01.unitedcatalysts.com ([10.1.0.88]) by lvlmail.unitedcatalysts.com (PMDF V5.2-32 #33820) with ESMTP id <0FZP00IDPGZHDS@lvlmail.unitedcatalysts.com> for chemistry@ccl.net; Tue, 22 Aug 2000 14:06:53 -0400 (EDT) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id <3YY6MYVJ>; Tue, 22 Aug 2000 14:01:18 -0400 Content-return: allowed Date: Tue, 22 Aug 2000 14:01:11 -0400 From: "Shobe, Dave" Subject: Summary: model chemistries w/o optimization To: "'CCL'" Message-id: <157A51F55AAAD3119CD70008C7B1629D6384E5@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) 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 OAA05577 Basically there are two ways to do this: One is to do all the various single-point calculations in separate job steps, and add/subtract energies oneself as appropriate. At first I thought it was too easy to make a mistake this way, but I suppose I can set up a spreadsheet to do this, testing with the CBS-4 calculations I already have. The other suggestion came from Gaussian customer support: > The ugly solution is to use this Iop that tricks Gaussian into thinking > that an optimization is complete, by setting the optimization threshold > ridiculously high: > > iop(1/7=1000000) > > If you use this, remember that the results of the frequency calculation > are not defined, since the first derivatives with respect to nuclear > coordinates are non-zero. You'll have to add in any ZPE by hand. --David Shobe S�d-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com > -----Original Message----- > From: Shobe, Dave > Sent: Monday, August 21, 2000 1:09 PM > To: 'CCL'; 'help@gaussian.com' > Subject: model chemistries w/o optimization > > Normally, model chemistries such as G2 and CBS-4 include an optimization > step, and normally, this is desired. > > But is there a way to do the energy evaluations only? I'd like to > calculate a vertical ionization energy for something I've calculated at > the CBS-4 level. > > --David Shobe > >