From nobes@theor.ch.cam.ac.uk Fri Jul 15 07:53:36 1994 Received: from ppsw2.cam.ac.uk for nobes@theor.ch.cam.ac.uk by www.ccl.net (8.6.9/930601.1506) id HAA09609; Fri, 15 Jul 1994 07:05:07 -0400 Received: from gmos.ch.cam.ac.uk by ppsw2.cam.ac.uk with SMTP-CAM (PP-6.0) as ppsw.cam.ac.uk id <22774-0@ppsw2.cam.ac.uk>; Fri, 15 Jul 1994 11:14:21 +0100 Received: by theor.ch.cam.ac.uk (931110.SGI/930416.SGI) for @ppsw.cam.ac.uk:chemistry@ccl.net id AA07227; Fri, 15 Jul 94 12:13:07 +0100 From: nobes@theor.ch.cam.ac.uk (Ross Nobes) Message-Id: <9407151113.AA07227@theor.ch.cam.ac.uk> Subject: Conference in Cambridge, September 1995 To: chemistry@ccl.net Date: Fri, 15 Jul 1994 12:13:07 +0100 (BST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 2382 Molecular Quantum Mechanics: Methods and Applications An International Conference in Memory of Samuel Francis Boys and in Honour of Isaiah Shavitt 3-7 September 1995 St Catharine's College University of Cambridge Cambridge, England Co-Chairmen: N.C. Handy (Cambridge) and H.F. Schaefer (Georgia) Organiser: R.H. Nobes (Canberra and Cambridge) This major international conference celebrates forty years of ab initio polyatomic quantum chemistry, marking the 40th anniversary of the submission for publication of the paper 'Automatic Fundamental Calculations of Molecular Structure' by S.F. Boys, G.B. Cook, C.M. Reeves and I. Shavitt. The conference will consist of six historical lectures, 30 plenary lectures (covering modern methods and applications in ab initio quantum chemistry) and three contributed poster sessions. Proceedings of the conference will be published as a special issue of the Journal of Physical Chemistry. The registration form and details can be retrieved from CCL archives via e-mail, ftp, gopher and WWW as: 1) e-mail: send a message: select chemistry limit 300kb get info/conferences quit to MAILSERV@ccl.net 2) ftp: ftp www.ccl.net Name: anonymous Password: Your_e-mail_address ftp> cd pub/chemistry/info ftp> get conferences ftp> quit 3) gopher: gopher www.ccl.net 73 info conferences 95.09.03 4) Word Wide Web: http://www.ccl.net/~ccl/info.html choose conferences part 1 -- * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * Ross Nobes * * Academic Consultant * * Australian National University Supercomputer Facility * * Current address: * * Department of Chemistry Phone: + 44 223 336384 * * University of Cambridge Fax: + 44 223 336362 * * Lensfield Road * * Cambridge CB2 1EW, UK E-mail: nobes@theor.ch.cam.ac.uk * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * From mealli@cacao.issecc.fi.cnr.it Fri Jul 15 10:53:49 1994 Received: from cacao.issecc.fi.cnr.it for mealli@cacao.issecc.fi.cnr.it by www.ccl.net (8.6.9/930601.1506) id KAA13265; Fri, 15 Jul 1994 10:08:05 -0400 From: Received: by cacao.issecc.fi.cnr.it (5.57/Ultrix3.0-C) id AA27671; Fri, 15 Jul 94 16:06:04 GMT Message-Id: <9407151606.AA27671@cacao.issecc.fi.cnr.it> To: chemistry@ccl.net Subject: Florentine Symposium on Tr.Metals: Final Call Date: Wed Jul 13 16:00:41 1994 INTERNATIONAL SYMPOSIUM ON MOLECULAR REACTION MECHANISMS INVOLVING TRANSITION METALS: Experimental and Theoretical Aspects Florence, October 25-30, 1994 Societa' Chimica Italiana and Consiglio Nazionale delle Ricerche The list of topical lectures, which constitute the body of the Scientific Program, is now practically ready. The invited speakers, alternating >from the experimental and theoretical areas, will give the hints for developing common viewpoints about the Reaction Mechanisms involving Transition Metals. There will be opportunities for discussion and poster presentantion and the expected symbiosis between experimentalists and theoreticians will hopefully become real also thanks to the contribution of all of the participants. To encourage late participants to register, the DEADLINE for abstract submission has been postponed and new contributions arriving at Florence WITHIN the MONTH of AUGUST will be considered. The forms for Registration and Hotel booking are conveniently reproduced at the end of the present document. SPEAKERS and TOPICAL LECTURES ________________________________________________________ Albright Thomas A. (University of Houston, USA) "Reactions of Coordinated Acetylenes" Balavoine Gilbert (CNRS Tolouse, France) "Formation and Reactivity of Peroxidic Species Catalyzed by Transition Metal Complexes: Chemical and Biological Aspects" Brookhart Maurice S. (University of North Carolina, USA) "Catalytic Transformations Using Cationic Pd(II) Alkyl Complexes" Calderazzo Fausto (University of Pisa, Italy) "Transition Metal-Carbon Bonds: an Essential Metal-Ligand System for the Study of Elementary Processes. Some New Examples" Calhorda Maria Jose (Instituto de Tecnologia Quimica e Biologica, Portugal) "Some Reactions on Transition Metals and Metal Oxides Surfaces" Carmona Ernesto (University of Sevilla, Spain) "Synthetic and Mechanistic Studies on C-H Activation Reactions by Rh and Ir Complexes of Polydentate Ligands" Caulton Kenneth (Indiana University, USA) "Classical and Non-Classical Hydrides: Experiments in Search of General Principles" Chisholm Malcom H. (Indiana University, USA) "Factors Influencing the Cleavage of C-X Multiple Bonds in Their Reactions with M-M Triple Bonds" Chiusoli Paolo (University of Parma, Italy) "Steering Transition Metal-catalyzed Reactions by Means of Chelating or Metallocycle-forming Substrates" Dedieu Alain (University of Strasbourg, France) "Oxygenation Reactions Involving Pd(II) Complexes. Theoretical Investigations" Dixneuf Pierre (University of Rennes, France) "Activation of Terminal Alkynes by Ruthenium Complexes. Selective Formation and Uses of Vinylidene and Cumelenylidene Intermediates" Eisenstein Odile (CNRS, University of Paris-Sud, France) "Classical and Nonclassical Hydrides: Theory in Search of General Principles" Erker Gerhard (University of Muenster, Germany) "Carbon-Carbon Coupling Reactions Involving Group 4 Metallocene Acetylide Complexes" Fantucci Piercarlo (University of Milano, Italy) "Ab initio Studies of Reactions Involving Dioxygen Coordinated to Transition Metal Centers" Floriani Carlo (University of Lausanne, Switzerland) "Artificial Porphyrins via Metal-mediated Transformations of Porphyrinogen Skeleton" Gray Harry B. (California Institute of Technology, USA) "Generation and Reactivity of Ferryl Hemes" Graziani Mauro (University of Trieste, Italy) "Chemoselective Hydrogen Transfer Reductions Catalyzed by Transition Metals" Hall Michael B. (Texas A&M University, USA) "Theoretical Studies of Carbon-Hydrogen Activation" Herrmann Wolfgang A. (University of Muenchen, Germany) "Organic Metal Oxides in Catalysis" Hoffmann Roald (Cornell University, USA) "Similarities and Differences in Bonding and Reactivity between Discrete Organometallic Molecules and Metal Surfaces" Hofmann Peter (University of Muenchen, Germany) "Selective Bond Activation Chemistry and Catalysis: Synthetic, Mechanistic and Theoretical Studies" Lippert Bernhard (University of Dortmund, Germany) "Metal-Nucleobase Chemistry: Structural, Bonding and Reactivity Aspects" Luchinat Claudio (University of Bologna, Italy) "Metalloproteins in Selected Redox Reactions" Mansuy Daniel (Rene Descartes University, France) "The Surprising Diversion of the Reactions Catalyzed by Cytochromes P450 and their Synthetic Analogs" Marzilli Luigi (Emory University, USA) "Organocobalt Chemistry Relevant to B12 Coenzymes and Enzymes" Mingos Mike M. (Imperial College of Science, UK) "Contribution of Theory to Organometallic Reactions and Reaction Intermediates" Morokuma Keiji (Emory University, USA) Potential Energy Surfaces of Reactions of Various Second and Third Row Transition Metal Complexes" O'Halloran Thomas (Northwestern University, USA) "Structural and Reactivity of Five-coordinate Terminal-oxo Complexes of d1, d2, and d3 Group VII Transition Metals" Orpen Guy A. (University of Bristol, UK) "Structural Systematics and Design of Metal-Phosphine Complexes" Poli Rinaldo (University of Maryland, USA) "Effects of Electron Pairing in Organometallic Reactions" Roper Warren (University of Auckland, New Zealand) "Synthesis, Structure and Reactions of Compounds with Bonds between the Transition Metals Ruthenium or Osmium and the Main Group Boron, Silicon or Tin" Sanchez Delgado Roberto (IVIC, Venezuela) "Organometallic Models of the HDS Reaction. Experimental and Theoretical Studies on the Activation and Reactivity of Thiophenes on Metal Complexes" Sgamellotti Antonio (University of Perugia, Italy) "Ab-Initio Investigations on the Activation of Small Molecules on Transition Metal Centers" Shilov Alex (Academy of Sciences, Russia) "Activation of Methane by Transition Metal Complexes in Chemical and Biological Systems". Tatsumi Kazuyuki (Osaka University, Japan) "Activation of C-S Bonds by Electron Deficient Transition Metals" Thieren Michael (PennState University, USA) "Highly Conjugated, Acetylenyl-Bridged Porphyrins: New Models for Light-Harvesting Antenna Systems and the Study of Ultrafast Electron Transfer Reactions" Vrieze Kees (University of Amsterdam, The Netherlands) "Recent Advances in C-C Coupling Reactions Mediated by Pd-Alkyl and Pd-Acyl Complexes" Xavier Antonio (Instituto de Tecnologia Quimica e Biologica, Portugal) "Mechanism for Cooperativity in Heme Proteins" ______________________________________________________________________ CONFERENCE ORGANIZATION The conference is organized by the Societa' Chimica Italiana and supported by the Consiglio Nazionale delle Ricerche (C.N.R.) The chairmen Dr. Claudio BIANCHNI and Dr. Carlo MEALLI of the Istituto per lo Studio della Stereochimica ed Energetica dei Composti di Coordinazione (CNR) cooperate with the International Scientific Commette, formed by the following members: Romano Cipollini, Rome (President) Ivano Bertini, Florence Geoffrey Wilkinson, London Fred Basolo, Evanston Luigi Venanzi, Zuerich Luis Oro, Zaragoza Oriano Salvetti, Pisa Giovanni Natile, Bari Gian Luigi Casalone, Milano A local Organizing Commettee is formed by: Alberto Vacca, Andrea Scozzafava, Mario Piccioli and Maurizio Peruzzini (Scientific Secretary). LOCATION and TIMING The Symposium will be held in the Palaffari of Florence located in front of the main Train Station (Piazza Adua). Arrival and Registration of the Participants is scheduled on Tuesday, Oct. 25th at the Hotel Anglo- Americano in the downtown of Florence (Via Garibaldi 9, tel. 39-55- 282114). A welcome party is organized at the same location. The scientific sessions will be held Wednesday (26th) through Sunday (30th, included). A free friday afternoon with an optional guided tour to the Uffizzi Gallery is programmed. A conference banquet is also programmed. A detailed timetable will be sent to all of the registered participants within the month of September. ============================================================================ For further information inquire with Dr. Mealli or Dr. Peruzzini e-mail addresses : mealli@cacao.issecc.fi.cnr.it peruz@cacao.issecc.fi.cnr.it fax 0039-55-2478366 tel 0039-55-2346653 ============================================================================ REGISTRATION FORM INTERNATIONAL SYMPOSIUM ON MOLECULAR REACTION MECHANISMS INVOLVING TRANSITION METALS Experimental and Theoretical Aspects To Societa' Chimica Italiana;Viale Liegi 48c 00198 ROME, ITALY; FAX: 0039-6-8548734 e-mail: sochimit@itcaspur.caspur.it Name (as it will appear on the badge) Last:___________________________ First: _________________________ Organization (as it will appear on badge) _________________________________________ Mailing Address: ____________________________________ ____________________________________ ____________________________________ City _____________________ Zip Code ______________State ________ Telephone Number: (____)___________ Fax Number: (___)____________ Electronic mail address: ________________________________________ I may be accompanied by _____ persons. I intend to submit a poster. Yes ____ No ____ Abstracts, to arrive no later than August 31st 1994, should be sent directly to the Secretary of the Symposium Dr. Maurizio Peruzzini, ISSECC-CNR,Via J. Nardi 39-50132 Florence, Italy A Fee of $300 is required to all participants and it can be transferred to Bank Account Number 171156 Societa' Chimica Italiana - Convegni Banca d'America e d'Italia - Agenzia D, CAB: 03203-7, ABI 3104-7 Piazza Cuba 2, 00198 ROMA, ITALY Credit Card Payment (VISA, MASTERCARD, EUROCARD, CARTASI) Please charge ITL to: CARD N ; expiry date: Card Member Name: Member Signature: =========================================================================== Hotel Reservation Form INTERNATIONAL SYMPOSIUM on MOLECULAR REACTION MECHANISMS INVOLVING TRANSITION METALS Experimental and Theoretical Aspects Florence, October 25/30 1994 To: C.T.U. VIAGGI TRAVEL AGENCY Via SANGALLO 9/r 50129 FIRENZE (ITALY) PHONE: (0039-55)-283733 / 217019 / 216800 FAX: (0039-55)-210915 - TELEX: 570048 CTU I I wish to reserve one single/double room. Hotel Category required __________________________ Arrival date _______________ Departure date _________________ Indicative Hotel rates per room per night including breakfast: 4 star Hotel: single room ITL 130,000/160,000 double room ITL 190,000/250,000 3 star Hotel: single room ITL 110,000/130,000 double room ITL 150,000/180,000 2 star Hotel: single room ITL 90,000/110,000 double room ITL 130,000/145,000 1 star Hotel single room ITL 85,000 double room ITL 115,000 Current Exchange rate: 1$=1600 Italian Liras Booking fee: ITL 15,000 per person Down payment to enclose by cheque or money order equivalent to ITL 250,000 + 15,000 (4 star Hotels) or ITL 150,000 + 15,000 (other categories). CONDITIONS OF BOOKING The Hotel booking form should be sent to CTU-VIAGGI with downpayment. The travel agency will make reservation and send to each partecipant confirmation and voucher showing Hotel name/address before october 5th. The balance shown on the voucher will be settled directly to Hotel on arrival. CANCELLATION FEES For cancellations received between July 31st and October 1st, a cancellation fee of ITL 50,000 per person + 15,000 per person will be charged. For cancellation received after October 1st no refund will be made. I have read and I agree with above general conditions of booking. Signature ____________________________ Date ______________________ Personal Data (please print): FAMILY NAME ___________________________________ FIRST NAME ____________________________________ ADDRESS ____________________ STATE ________________________ COUNTRY _________________________ PHONE __________________________ FAX ______________________ E-Mail __________________________ Dr. Carlo Mealli ISSECC, CNR Via J.NARDI 39, 50132 Firenze, ITALY e-mail: mealli@cacao.issecc.fi.cnr.it Tel. 0039-55-2346653 (243990) - Fax 2478366 - Home 4492709 From smb@smb.chem.niu.edu Fri Jul 15 11:53:39 1994 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.6.9/930601.1506) id LAA15527; Fri, 15 Jul 1994 11:34:46 -0400 Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA07746 (5.67a/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:chemistry@ccl.net>); Fri, 15 Jul 1994 10:35:40 -0500 Received: from smb.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:chemistry@ccl.net) id AA09778; Fri, 15 Jul 94 08:58:12 -0500 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:chemistry@ccl.net) id AA23930; Fri, 15 Jul 94 08:58:11 -0500 Date: Fri, 15 Jul 94 08:58:11 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9407151358.AA23930@smb.chem.niu.edu> To: chemistry@ccl.net Subject: On-Line Academic Chemistry Employment Clearinghouse Now Available On-Line Academic Chemistry Employment Clearinghouse Sponsored by the Northern Illinois University Chemistry Gopher and Web Sites With the increasing difficulty in locating employment in the chemistry community, we wish to announce a new facility to aid in the search for jobs in the academic chemical community. The Northern Illinois University Chemistry Gopher and Web sites, sponsored by a pilot grant from the Camille and Henry Dreyfus Foundation, is now operating an academic employment clearinghouse on the Internet. Access to this clearinghouse is open to all, without charge, using the gopher or world-wide web navigation systems. This service will list employment opportunities in the chemical academic community, including jobs at the professor, instructor, post- doctoral, and graduate research assistant levels. Employment opportunities will be broken down into five categories (disciplines): analytical, inorganic, organic and physical chemistry and biochemistry. How to access the Clearinghouse ------------------------------- To access the clearinghouse, you must have Internet access and either a gopher or web client. Access via gopher can be obtained by pointing your gopher client at hackberry.chem.niu.edu port 70. Access via the web is through URL: http://hackberry.chem.niu.edu:70/0/webpage.html (Please note that right now there are only three jobs posted and it will take some time for institutions to start to submit their ads.) How to Submit an Entry to the Clearinghouse ------------------------------------------- Submission of a job listing is accomplished by electronic mail. The ad must be sent to chemjob@hackberry.chem.niu.edu and the Subject: line must have the following format Subject: discipline institution name where discipline is ANALYTICAL, BIOCHEM, INORGANIC, ORGANIC, or PHYSICAL (note that these terms do not have to been in caps) and the institution name is whatever name you wish to use as the heading of your listing. An example subject line is: Subject: organic StarFleet Academy - Assistant Professor The listings will be ordered alphabetically by institution name. The body of the message is format free and you may include as much detailed information you wish. Keep in mind that while this service is offered at NO CHARGE, very long files can lead to problems with maintenance of the service. An institution may submit more than one ad. Institutions are encouraged to place separate entries for every position offered. Listings will be maintained for 45 days and then automatically deleted. Once the file is deleted, feel free to resubmit the ad if the position is not yet filled. Once a listing is received, a return message will be sent to confirm the transmission. Entries will be added to the directories at midnight (CST) every day. Questions and Comments ---------------------- Please direct all questions and comments to admin@hackberry.chem.niu.edu. This is an experimental server and we are very pleased to welcome all suggestions for improvements! (For example, if the academic clearinghouse proves successful, we will open this up to industrial and government employment opportunities.) Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From desmarai@CHIMCN.UMontreal.CA Fri Jul 15 12:53:33 1994 Received: from condor.CC.UMontreal.CA for desmarai@CHIMCN.UMontreal.CA by www.ccl.net (8.6.9/930601.1506) id MAA17247; Fri, 15 Jul 1994 12:49:09 -0400 Received: from chims1.CHIMCN.UMontreal.CA by condor.CC.UMontreal.CA with SMTP id AA05323 (5.65c/IDA-1.4.4 for chemistry@ccl.net); Fri, 15 Jul 1994 12:49:21 -0400 Received: by chims1.CHIMCN.UMontreal.CA (930416.SGI/5.17) id AA11791; Fri, 15 Jul 94 12:48:44 -0400 From: desmarai@CHIMCN.UMontreal.CA (Desmarais Normand) Message-Id: <9407151648.AA11791@chims1.CHIMCN.UMontreal.CA> Subject: Re: G9x, CI Help needed! To: chemistry@ccl.net (Computer Chemistry List) Date: Fri, 15 Jul 1994 12:48:44 -0400 (EDT) Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 371 Ok forget it! I found a solution to my problem! The answer is in Szabo and Ostlund, Modern Quantum Chemistry... in chapter 4, section 4.1.1 sorry for trouble! -- o-----------------------------------o [ Normand Desmarais ] [ desmarai@chims1.chimcn.umontreal.ca ] [ desmarai@tornade.ere.umontreal.ca ] o-----------------------------------o From heather@ramana.chem.yale.edu Fri Jul 15 12:58:49 1994 Received: from ramana.chem.yale.edu for heather@ramana.chem.yale.edu by www.ccl.net (8.6.9/930601.1506) id MAA16224; Fri, 15 Jul 1994 12:10:54 -0400 Received: by ramana.chem.yale.edu; Fri, 15 Jul 94 12:10:52 -0400 Date: Fri, 15 Jul 94 12:10:52 -0400 From: Heather Carlson Message-Id: <9407151610.AA24772@ramana.chem.yale.edu> To: chemistry@ccl.net Subject: molecular surface area and volume Hello net - I am looking for a program which calculates molecular surface area and volumes (using the same radii). I have used Midas' "ms" to determine surface area and Sybyl's "volume" to find volume. The problem is that the parameters are not the same in the two programs. In fact, there are 2 sets of vdw radii in Sybyl, and I'm not sure which is being used by the volume routine. Is there a program which does both, or a way to have Midas give me volumes and/or Sybyl give me surface area? There is a "connolly" routine in Sybyl for solvent accessable surface area, but this results in a third set of Sybyl vdw radii. I just want surface area & volume calculated the same way with the same parameters. Is there a way to do this? Thanks - Heather heather@ramana.chem.yale.edu From desmarai@CHIMCN.UMontreal.CA Fri Jul 15 13:03:26 1994 Received: from condor.CC.UMontreal.CA for desmarai@CHIMCN.UMontreal.CA by www.ccl.net (8.6.9/930601.1506) id MAA16528; Fri, 15 Jul 1994 12:21:22 -0400 Received: from chims1.CHIMCN.UMontreal.CA by condor.CC.UMontreal.CA with SMTP id AA04573 (5.65c/IDA-1.4.4 for chemistry@ccl.net); Fri, 15 Jul 1994 12:21:34 -0400 Received: by chims1.CHIMCN.UMontreal.CA (930416.SGI/5.17) id AA10554; Fri, 15 Jul 94 12:20:57 -0400 From: desmarai@CHIMCN.UMontreal.CA (Desmarais Normand) Message-Id: <9407151620.AA10554@chims1.CHIMCN.UMontreal.CA> Subject: G9x, CISD... Help needed! To: chemistry@ccl.net (Computer Chemistry List) Date: Fri, 15 Jul 1994 12:20:57 -0400 (EDT) Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1142 Hello, i am trying to understand what is really coming out of a CI calculation in Gaussian 9x or MonsterGauss... If I do get it well the so called E(CISD) is giving by the following formula: E(CISD) = E0 + Ecorr where E0 is the HF energy and Ecorr = SUM C_s * s>0 where s represent the single and double excitation (but really only the double since Brillouin Theorem lose all single contribution in this case). In this equation, the value of the CI expansion coefficient of the HF determinant is 1.0. As far as I know the real CISD energy should be: E(CISD) = C0^2*E0 + Ecorr with Ecorr = 2*SUM C_s*C_t s Subject: Q: Transition metals in Semi-emp To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Are there any semi-empirical packages, specificly mopac, that are parameterized for transition metals? I use SYBYl for many of my non-metal studies, and would like to obtain a program that will interface with SYBYL. The main transition metals I am interested in are Mn, Fe, Co, Rh, Mo, W, Re, and Ir. Any help would greatly be appreciated. Thanxs in advance, Steven Schafer S.U.N.Y. Binghamton Chemistry Department Binghamton, New York From DSMITH@uoft02.utoledo.edu Fri Jul 15 14:03:18 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.9/930601.1506) id NAA18070; Fri, 15 Jul 1994 13:13:10 -0400 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.3-7 #5345) id <01HEQIIVL2XC002L9N@UOFT02.UTOLEDO.EDU>; Fri, 15 Jul 1994 13:13:53 EST Date: Fri, 15 Jul 1994 13:13:53 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: G92 calculation of electric field around a molecule To: chemistry@ccl.net Message-id: <01HEQIIVLVUQ002L9N@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: CHEMISTRY MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear G92 users: In J. Phys. Chem. 1990, 94, 4453-5, Oh, et al. describe using Gaussian 86 to calculate the short range field around a molecule using a set of distributed multipole moments. Is this the old GRID keyword in Gaussian which has been replaced by CUBE=POTENTIAL? If one calculates a field in this manner, is there a trivial way to convert from the field to a set of electric field vectors along X,Y, and Z such that the effect on a molecule in the field can be simulated by using the FIELD=MN keyword option? Please respond directly and I will summarize. Doug Douglas A. Smith voice: (419)537-2116 Associate Professor fax: (419)537-4033 Department of Chemistry email: dsmith@uoft02.utoledo.edu and Center for Drug Design and Development and Chairman-elect ACS Division of Computers in Chemistry The University of Toledo Toledo, OH 43606-3390 From burkhart@rds325.goodyear.com Fri Jul 15 14:12:33 1994 Received: from goodyear.com for burkhart@rds325.goodyear.com by www.ccl.net (8.6.9/930601.1506) id NAA18985; Fri, 15 Jul 1994 13:37:18 -0400 Received: from rds325 (rds325.goodyear.com) by goodyear.com (4.1/SMI-4.1) id AA19866; Fri, 15 Jul 94 13:26:01 EDT Received: by rds325 (920330.SGI/911001.SGI) for @goodyear:chemistry@ccl.net id AA16760; Fri, 15 Jul 94 13:25:59 -0400 Date: Fri, 15 Jul 94 13:25:59 -0400 From: burkhart@rds325.goodyear.com (Craig W. Burkhart) Message-Id: <9407151725.AA16760@rds325> To: chemistry@ccl.net Subject: Braincel Has anyone used Braincel? It's an add-on "neural network" code for either Excel or 1-2-3. Seems like it would be a product to use for property relationships... Send your answers directly to me. If there is sufficient response, I'll summarize for the net. Thanks in advance. -------------------------------------------------------------------------- Craig W. Burkhart, Ph.D. Senior Research Chemist E-mail: cburkhart@goodyear.com The Goodyear Tire & Rubber Co. Fone: 216.796.3163 Research Center Fax: 216.796.3304 142 Goodyear Boulevard Akron, OH 44305 -------------------------------------------------------------------------- It is also a good rule not to put too much confidence into experimental results until they have been confirmed by theory - Eddington -------------------------------------------------------------------------- From raman@bioc01.uthscsa.edu Fri Jul 15 14:53:34 1994 Received: from thorin.uthscsa.edu for raman@bioc01.uthscsa.edu by www.ccl.net (8.6.9/930601.1506) id OAA20149; Fri, 15 Jul 1994 14:43:21 -0400 Received: from bioc01.uthscsa.edu by thorin.uthscsa.edu with SMTP; Fri, 15 Jul 1994 13:47:11 -0500 (CDT) Received: by bioc01.uthscsa.edu (4.1/SMI-4.1) id AA16297; Fri, 15 Jul 94 13:44:42 CDT From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Message-Id: <9407151844.AA16297@bioc01.uthscsa.edu> Subject: Re: CCL:molecular surface area and volume To: heather@ramana.chem.yale.edu (Heather Carlson) Date: Fri, 15 Jul 1994 13:44:41 -0500 (CDT) Cc: chemistry@ccl.net In-Reply-To: <9407151610.AA24772@ramana.chem.yale.edu> from "Heather Carlson" at Jul 15, 94 12:10:52 pm X-Mailer: ELM [version 2.4 PL3] Content-Type: text Content-Length: 1767 Heather: > Is there a program which does both, or a way to have Midas > give me volumes and/or Sybyl give me surface area? There is a "connolly" > routine in Sybyl for solvent accessable surface area, but this results in > a third set of Sybyl vdw radii. > I just want surface area & volume calculated the same way with > the same parameters. Is there a way to do this? > What you need are the programs ACCESS (for calculating solvent accessible surface areas) and VOLUME from Fred Richards at Yale. I suggest that you contact Art Perlo (perlo@hhvms8.csb.yale.edu) to obtain an academic license (free for academia!). Since you are in New Haven there should be no problem. ACCESS will let you define any probe radius and is pretty straight-forward to use. Yet another package called MSP (Molecular Surface Package) is available >from Mike Connolly (Connolly@netcom.com) for detailed dissection of surfaces. Finally, GRASP (from Tony Nichols, Columbia U.) also has various features to manipulate surfaces. Hope this helps Cheers -raman -- C.S.Raman UNIX Programming & Administration SPARC & SGI Systems raman@bioc01.uthscsa.edu - INTERNET Department of Biochemistry raman@mintaka.chpc.utexas.edu - CHPC UTHSCSA c.raman@launchpad.unc.edu 7703 Floyd Curl Dr. (210) 567-6623 [Tel] San Antonio, TX 78284-7760 (210) 567-6595 [Fax] ****************************************************************************** If a man's wit be wandering, let him study the Mathematics -Francis Bacon ****************************************************************************** From chen@agouron.com Fri Jul 15 16:53:36 1994 Received: from agouron.com for chen@agouron.com by www.ccl.net (8.6.9/930601.1506) id QAA22033; Fri, 15 Jul 1994 16:05:29 -0400 Received: from agouron.agouron.com by agouron.com via SMTP (940406.SGI/930901.SGI) for chemistry@ccl.net id AA07041; Fri, 15 Jul 94 13:09:34 -0700 Received: by agouron (5.64/10.0) id AA06201; Fri, 15 Jul 94 13:09:22 -0700 Date: Fri, 15 Jul 94 13:09:22 -0700 From: chen@agouron.com (Chris Chen) Message-Id: <9407152009.AA06201@agouron> To: chemistry@ccl.net, heather@ramana.chem.yale.edu Subject: Re: CCL:molecular surface area and volume Hi, You may like to rtry QUANTA from MSOI and voiVOID from QCPE to for your calculatonion. Chris chen!@agiyourom.cn.com -- San Diego, the finest city in the Sattetates From hurst@hyper.hyper.com Fri Jul 15 17:53:36 1994 Received: from seraph.uunet.ca for hurst@hyper.hyper.com by www.ccl.net (8.6.9/930601.1506) id RAA22867; Fri, 15 Jul 1994 17:11:36 -0400 Received: from hyper by mail.uunet.ca with UUCP id <91900-2>; Fri, 15 Jul 1994 17:12:17 -0400 Received: by hyper.hyper.com.hyper.com (931110.SGI/890607.SGI) (for ccl.net!chemistry) id AA04634; Fri, 15 Jul 94 17:05:28 -0400 Date: Fri, 15 Jul 1994 17:05:28 -0400 From: hurst@hyper.hyper.com (Graham Hurst) Message-Id: <9407152105.AA04634@hyper.hyper.com.hyper.com> To: Heather Carlson , chemistry@ccl.net Subject: Re: CCL:molecular surface area and volume Hi Heather, The ChemPlus set of extensions to HyperChem includes a QSAR Properties module that can calculate surface area and volume using the same radii. The radii are kept in a text file that you can edit if you want to use different values. You can also drive the calculation from a Windows spreadsheet program (such as Excel) to collect volumes and surface areas for a set of molecules into a spreadsheet. It can also calculate hydration energy, Log P, refractivity, polarizability, mass and partial atomic charges using published empirical methods. For more information send email to info@hyper.com. Cheers, Graham ------------ Graham Hurst (hurst@hyper.com) Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com From hurst@hyper.hyper.com Fri Jul 15 17:56:32 1994 Received: from seraph.uunet.ca for hurst@hyper.hyper.com by www.ccl.net (8.6.9/930601.1506) id RAA23026; Fri, 15 Jul 1994 17:27:48 -0400 Received: from hyper by mail.uunet.ca with UUCP id <91850-4>; Fri, 15 Jul 1994 17:28:47 -0400 Received: by hyper.hyper.com.hyper.com (931110.SGI/890607.SGI) (for ccl.net!chemistry) id AA04674; Fri, 15 Jul 94 17:22:49 -0400 Date: Fri, 15 Jul 1994 17:22:49 -0400 From: hurst@hyper.hyper.com (Graham Hurst) Message-Id: <9407152122.AA04674@hyper.hyper.com.hyper.com> To: Steven Schafer , chemistry@ccl.net Subject: Re: CCL:Q: Transition metals in Semi-emp Hi Steven, The most widely used semi-empirical methods for transition metals are the INDO/1 and INDO/S methods from Zerner's group. These have been implemented in the ZINDO program from Zerner, HyperChem from Hypercube (who I work for), and Argus from Mark Thompson at Pacific National Labs. A more recent development is Walter Thiel's MNDO/d, and the SAM1 method of AMPAC can now do Fe. HyperChem's implementation of INDO/1 only has code for Slater integrals up to Xenon, so it can't model W, Re or Ir but there are parameters for the other elements that you mention. HyperChem can also read Sybyl's MOL2 file format. For more information about HyperChem sent email to info@hyper.com. Cheers, Graham ------------ Graham Hurst (hurst@hyper.com) Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com