From schuetz@iacrs2.unibe.ch Thu Mar 18 09:35:18 1993 From: schuetz@iacrs2.unibe.ch (Martin Schuetz) Message-Id: <9303180735.AA17769@iacrs2.unibe.ch> Subject: Re: Information about IBM RS6000 To: ZSHI@ac.dal.ca (Zheng Shi) Date: Thu, 18 Mar 1993 08:35:18 +0100 (NFT) > > We are planning to buy two IBM RS6000 computers, one at top level (580) and the > other lower to middle model. We will run ab initio packages most of the > time. We would like to hear your advice about the system configuration, i.e. > memory size, disk space and disk controllers. Also, information about > workstations from other vendors would be most helpful. > > Thanks in advance. > > Zheng Shi > We have three IBM RS6000 computers in our lab for ab initio calculations, two 350 systems and one 320E system. Each machine has 64MB main memory. In order to save disk space the machines are configured as /usr server/clients in a NIS (YP) environment. Each machine has its own scratch disk of 1-1.6 GByte. We usually run Gaussian 92 on these machines. Since the RS6000 is faster in SCF=direct mode, 1-1.6 GByte scratch disk space suffices for most applications. For larger calculations (analytic 2nd derivatives at the HF level (CPHF) with 250-300 basis functions) the 64 MB seem to be a lower limit for the main memory. In order to prevent the large ab initio jobs from disturbing inter- active jobs we have patched the public domain version of NQS in a way that the jobs on the NQS queues are running at a fixed low priority, and not in the UNIX niceness scheme. The patched NQS version can be obtained by anonymous ftp >from one of our sites (iacrs2.unibe.ch, /pub/aix/nqs.tar.Z). Hope that helps - Martin Schuetz Phone: +41 31 65 42 40 Institute for Physical Chemistry FAX: +41 31 65 44 99 University of Berne Switzerland schuetz@iacrs2.unibe.ch From CUNDARIT@MSUVX1.MEMST.EDU Thu Mar 18 01:40:39 1993 Date: 18 Mar 1993 07:40:39 -0600 (CST) From: CUNDARIT@memstvx1.memst.edu Subject: lanthanide calcs. To: chemistry@ccl.net Message-Id: <01GVY29913YQ9UMRGM@MSUVX1.MEMST.EDU> Hi, We are currently testing effective core potential methods (WJ Stevens and TR Cundari, J. Chem. Phys., in press) for lanthanide complexes and would like to be able to use ROHF wavefunctions so as to avoid the problems inherent with UHF wavefunctions and the expense of state averaged MCSCF. Has anybody derived the ROHF coupling coefficients for the high-spin, f**n ground states of the Ln(III) ions? Any help or hints are greatly appreciated. Thanks, in advance. Tom Cundari Dept. of Chemistry Memphis State University Memphis, TN 38152 phone:901-678-2629 fax:901-678-3447 e-mail:cundarit@memstvx1.memst.edu From kcousins@wiley.csusb.edu Thu Mar 18 10:12:00 1993 Message-Id: <199303182010.AA05395@oscsunb.ccl.net> From: kcousins@wiley.csusb.edu Date: Thu, 18 Mar 93 15:12 EST To: CHEMISTRY@ccl.net, chemistry-request@ccl.net (Michael Lorenz) Subject: Re: MOPAC: Opt. TS Hi. I was hoping you could share the info you received from the network about MOPAC transition states. Thanks in advance, Kimberley Cousins Cal. State University, San Bernardio From ZSYAMP01@EBCESCA1.bitnet Thu Mar 18 17:24:01 1993 Message-Id: <199303182143.AA07961@oscsunb.ccl.net> Date: Thu, 18 Mar 93 10:33:45 CET From: ZSYAMP01%EBCESCA1@OHSTVMA.ACS.OHIO-STATE.EDU Subject: First Congress of the ISTCP (part one) To: chemistry@ccl.net Announcement for the First Congress of the International Society for Theoretical Chemical Physics (ISTCP) The first Congress of the International Society for Theoretical Chemical Physics will be held during the first week of July 1993 at the Mediterranean coast in Spain close to the city of Girona, a medieval spot in the northeastern part of Catalonia near to the French border. A number of 300 participants is expected and we plan to have about 25 invited papers, 40 contributed papers, 5 round table discussions, and posters. All contributions are planned to be published, after review, in due time. The participation fee will be US$ 350 (US$ 250 for members of the Society). This includes admission to the above mentioned events. Workshops on Computational Chemistry, SCF Theory and Molecular Similarity are planned to be held before and after the Congress, respectively. The main topics covered by the conference will be new and recent developments on: - Mathematical Methods in Chemistry - Fractals - Feynman Path Integrals - Algebraic Methods - Computational Techniques - Vectorial and Parallel Algorithms - Integrals and Basis Sets - Direct SCF and MCSCF - Direct CI - Chemical Dynamics - Theory of Chemical Reactions (mostly on the basis of scattering theory) - Time Dependent Treatment - Recent Developments in Quantum Chemistry - Modern VB Theory - Density Matrix Methods - Electronic Correlation - High Order Perturbation Theory - Relativistic Quantum Chemistry - Beyond the Born-Oppenheimer Approximation - Treatment of the Time Dependent Schrodinger Equation - Molecular Properties - Theoretical Molecular Spectroscopy - Quantum Molecular Similarity - Molecular Mechanics and Dynamics - Non-linear Phenomena (Solitons etc.) - Theory of Solid State Chemistry - Clusters - Polymers - Surfaces and Interfaces - Chemisorption - Molecular Crystals - Statistical Mechanics in Chemical Problems - Fractals - Chaos Theory - Irreversible Statistical Mechanics far from Equilibrium - Monte Carlo Techniques - Theoretical Biology - Theory of Biological Evolution - Theory of a Large Number of Coupled Biochemical Reactions The Organizing Commitee has the following members : International Organizing Commitee Chairman: R.Carbo (Girona) Co-Chairman: J.Ladik (Erlangen) Members: G.Chalasinski (Warsaw), N.Chen (Shanghai), J.Cizek (Waterloo), E.Clementi (Cagliari), J.Delhalle (Namur), P.Durand (Toulouse), H.Fukutome (Kyoto), O.Goscinski (Uppsala), G.Govil (Bombay), A.Graovac (Zagreb), N.C.Handy (Cambridge), G.L.Hofacker (Garching), L.Jansen (Zurich), E.Kapuy (Szeged), W.Kolos (Warsaw), H.J.Kreutzer (Halifax), R.LeRoy (Waterloo), R.D.Levine (Jerusalem), J.Linderberg (Aarhus), N.H.March (Oxford), S.P.McGlynn (Baton Rouge), R.Moccia (Pisa), C.A.Nicolaides (Athens), E.E.Nikitin (Moscow), J.Paldus (Waterloo), S.Peyerimhoff (Bonn), J.Pipek (Budapest), D.I.Pushkarov (Sofia), M.Raimondi (Milano), P.Reinecker (Ulm), W.P.Reinhardt (Philadelphia), A.Saran (Bombay), P.Schuster (Vienna), I.Shavitt (Columbus), H.J.Silverstone (Baltimore), V.Spirko (Prague), B.T.Sutcliffe (York), I.Ukrainski (Kiev), M.Urban (Bratislava), A. van der Avoird (Nijmegen), T.P.Zivkovic (Zagreb). Executive Commitee R.Carbo, M.Duran (Girona) W.Forner (Erlangen) J.Karwowski (Torun) Local Auxiliary Members: E.Besalu, B.Calabuig, Ll.Molino, T.Martinez, J.Marti, J.Mestres, A.Hernandez, N.Clara. (Girona) J.J. Novoa. (Barcelona) Scientists working in the field of Theoretical Chemical Physics are warmly welcome to participate in and to contribute papers or posters to the meeting. Due to the well known world wide economic restrictions we encourage all participants to ask their own national institutions to cover their travel and living expenses. Detailed informations on the hotel prices will depend on the final number of participants and will be supplied later on (a rough estimate amounts to about a total of US$ 500, full board, for five days). A limited number of stipends will be hopefully available to cover partially the costs especially for younger participants. If you are interested to participate please fill the attached form and return it at your earliest convenience to : Ramon Carbo Institut de Quimica Computacional Facultat de Ciencies Universitat de Girona Placa Hospital 6 E-17071 Girona Spain FAX: (34) (72) 418099 On behalf of the Organizing Commitee Ramon Carbo Janos J. Ladik Chairman Co-chairman - - - - - - - - - - - - - - - - - - - - - - - - - - Application Form for the First Congress of the International Society of Theoretical Chemical Physics Name : ____________________________________________ Address : Institution: ____________________________________________ Street : ____________________________________________ City : ____________________________________________ State : ____________________________________________ Country : ____________________________________________ ZIP ____________________________________________ Financial support requested : ____ No ____ Yes, US$ ____ E-mail : ____________________________________________ Fax : ____________________________________________ Tel. No.: ____________________________________________ ____ I will participate in the meeting ____ I will contribute a paper / poster provisionally entitled : __________________________________________________ __________________________________________________ __________________________________________________ ______________________________ _____________________________ Place, Date Signature From ZSYAMP01@EBCESCA1.bitnet Thu Mar 18 17:43:29 1993 Message-Id: <199303182143.AA07968@oscsunb.ccl.net> Date: Thu, 18 Mar 93 10:40:57 CET From: ZSYAMP01%EBCESCA1@OHSTVMA.ACS.OHIO-STATE.EDU Subject: First Girona Seminar on Molecular Similarity To: chemistry@ccl.net First "Girona" Seminar on Molecular Similarity This letter is an invitation to participate and contribute to the First "Girona" Seminar on Molecular Similarity, that will be held during July 8 - 10, 1993 in Girona, Spain. With this Seminar we want to start a new field/site of collaboration between researchers of all around Europe, interested in Molecular Similarity. Girona is an old carolingian city, famous for its history, where Iberian, Roman, Jewish and Medieval remnants are still alive, as well as for its beautiful surroundings: beaches, mountains and plains, situated at few minutes by car. It is located 60 Km from the French border and 100 km from Barcelona. You can easily reach the city through Barcelona airport, directly by train or by highway. Although our desire would be to make it free for all the assistants, we cannot assure if we will have enough local help, so please ask your own Institutions for travel and hotel expenses. The features of the "Girona" Seminar will be: a) Young research lecturers are welcome. b) The language will be English. c) No Seminar reports will be published. d) The lecturer(s) affiliation, the lecture title and an abstract, written in a DIN A4 sheet are compulsive. e) Preliminary and tentative results are encouraged. Upon receiving the filled enclosed form and the abstract, we will keep you informed about the Seminar final details. If you know anyone who could be interested in coming, please give us his affiliation and address, so we can invite him to participate. Looking forward to hearing from you Prof. R. Carbo - - - - - - - - - - - - - - - - - - - - - - - - - - If you are interested to participate please fill the attached form and return it at your earliest convenience to : Ramon Carbo Institut de Quimica Computacional Facultat de Ciencies Universitat de Girona Placa Hospital 6 E-17071 Girona Spain FAX: (34) (72) 418099 - - - - - - - - - - - - - - - - - - - - - - - - - - First "Girona" Seminar on Molecular Similarity Application form Name : ____________________________________________ Address Institution: ____________________________________________ Street : ____________________________________________ City : ____________________________________________ State : ____________________________________________ Country : ____________________________________________ ZIP ____________________________________________ Financial support requested : No ____ Yes, US$ ____ E-mail : ____________________________________________ Fax : ____________________________________________ Tel. No.: ____________________________________________ ____ I will participate in the meeting ____ I will contribute a lecture / poster provisionally entitled : __________________________________________________ __________________________________________________ __________________________________________________ ______________________________ _____________________________ Place, Date Signature - - - - - - - - - - - - - - - - - - - - - - - - - - FIRST GIRONA SEMINAR ON MOLECULAR SIMILARITY List of participants Dr. N.L. Allan Univ. of Bristol G. Britain Dr. Baywater Novo Nordisk A/S Denmark Sr. E. Besalu Univ. of Girona Spain Sr. G. Bravi Univ. of Milano Italy Dr. B. Calabuig Univ. of Girona Spain Prof. R. Carbo Univ. of Girona Spain Dr. K.C. Chou Upjohn Research Lab. USA Prof. J. Cioslowski Florida State University USA Prof. M. Duran Univ. of Girona Spain Prof. J. Gasteiger T. Univ. Munchen Germany Dr. A. P. Johnson Univ. of Leeds G. Britain Dr. V. Kvasnicka Slov. vysoka skola techn. Czechoslovakia Mr. A. Martinez Univ. of Girona Spain Mr. P. Measures Univ. of Bristol G. Britain Prof. P.G. Mezey Univ. of Saskatchewan Canada Dr. J.N. Noordik Univ. of Nijmegen Netherland Mr. J.M. Oliva Univ. of Girona Spain Dr. R. Ponec Czech. Acad. of Sciences Czechoslovakia Dr. M. Randic Drake University USA Dr. D.H. Rouvray Univ. of Georgia USA Dr. G. Sello Univ. degli Studi di Milano Italy Dr. M. Sola Univ. of Girona Spain Prof. I. Ugi T. Univ. Munchen Germany Dr. L. Vera Univ. Catolica del Norte Chile Dr. A. Wallett Sandoz Inst. Medical Res. G. Britain Dr. P. Willet Univ. of Sheffield G. Britain - - - - - - - - - - - - - - - - - - - - - - - - - - FIRST GIRONA SEMINAR ON MOLECULAR SIMILARITY List of lecturers Dr. N.L. Allan University of Bristol G. Britain Momentum-space and molecular similarity Prof. R. Carbo Univ. of Girona Spain Theoretical foundations of Quantum Similarity Dr. K.C. Chou Upjohn Research Lab. USA A vectorized sequence-coupling model for predicting HIV protease cleavage sites in protein, or A maximum projection method for predicting protein folding type Prof. J. Cioslowski Florida State University USA Atomic contribution to molecular similarity Prof. J. Gasteiger T. Univ. Munchen Germany Molecular similarity, synthesis design and biological activity Dr. A. P. Johnson University of Leeds G. Britain 2 D and 3 D maximum common subgraph determination for multiple compound sets Dr. V. Kvasnicka Slov. vysoka skola techn. Czechoslovakia Prediction of chemical reactivity by neural networks Prof. P.G. Mezey Univ. of Saskatchewan Canada Discrete and continuous shape similarity measures for molecules Dr. R. Ponec Czech. Acad. of Sciences Czechoslovakia Position invariant index for assessment of molecular similarity Dr. M. Randic Drake University USA Molecular similarity based on use of orthogonal molecular descriptors Dr. D.H. Rouvray University of Georgia USA Criteria for the selection of similarity coefficients for molecular design methodologies Dr. G. Sello Univ. degli Studi di Milano Italy A proposal toward the identification of substructural electronic similarity Prof. Y. Takahashi Toyohashi Univ. Technology Japan Evaluation of molecular similarity using topological fragment spectra Prof. I. Ugi T. Univ. Munchen Germany Chemical distance, a measure of chemical similarity and its uses in computer chemistry Dr. P. Willet University of Sheffield G. Britain Similarity searching in databases of 3 D structures. From ZSYAMP01@EBCESCA1.bitnet Thu Mar 18 17:59:56 1993 Message-Id: <199303182152.AA08261@oscsunb.ccl.net> Date: Thu, 18 Mar 93 10:40:05 CET From: ZSYAMP01%EBCESCA1@OHSTVMA.ACS.OHIO-STATE.EDU Subject: First Congress of the ISTCP (part two) To: chemistry@ccl.net - - - - - - - - - - - - - - - - - - - - - - - - - - RE: Second circular of the First Congress of the International Society for Theoretical Chemical Physics Dear Sir: This second circular of the First Congress of the ISTCP is to inform you on some important points. At the moment the Congress has achieved a great success on participation. We have received about 220 pre-registration which include more than 70 Invited Speakers (there is a list enclosed) whose conferences cover almost all the fields of Theoretical Chemical Physics. The registration fee for the Congress is US$ 350. There is a special price of US$ 250 pts for students, members of the ISTCP and members of EPS who document it. The cost of catering and social programme is US$ 250. It includes all meals (6 lunches and 4 dinners), one social dinner offered by the Organization, one excursion and one concert. Payment should be made through a bank transfer, in US Dollars to: Caixa d'Estalvis i Pensions de Barcelona Abeuradors, 5. Girona. SPAIN Checking account no. 1134-70-0003001-62 International Society for Theoretical Chemical Physics To confirm the inscription to the Congress we should receive a copy of the transfer with the enclosed registration form, which you may send us by registered mail or fax (72- 21 64 06), before May, 15. Confirmation will be sent to you at your address. Late registration fees after May 15 are US$ 400 (ordinary rate) or US$ 300 (special rate). Registrations cancelled after May 15, 1993, are subjected to a US$ 50 cancellation fee. A full refund will be made for cancellations received prior to this date. The Congress proceedings will be published in the International Journal of Quantum Chemistry. Deadline and instructions concerning publication of contributed papers will be sent in due time to registered participants. The deadline for the abstracts of contributed papers and poster presentations is April 15, 1993. If you are interested to participate please fill the attached form and return it at your earliest convenience to : Ramon Carbo Institut de Quimica Computacional Facultat de Ciencies Universitat de Girona Placa Hospital 6 E-17071 Girona Spain FAX: (34) (72) 418099 - - - - - - - - - - - - - - - - - - - - - - - - - - PARTICIPANT REGISTRATION FORM Name Institution Address Telephone Fax Registration (compulsory) US$ 350.- US$ 250.- =............ Hotel Hotel Sol Costabella Fornells Park Ultonia Peninsular Room type double room double room (single occupation) Please, mark one hotel and a room type. See attached list of prices. Who would you like to share the room with? (if you have chosen this possibility) Name and address......................................... ......................................... ......................................... Days: Arrival date.......... Departure date............ Price: Total of days.......... x price........ =............ Catering and social programme US$ 250.- =............ TOTAL AMOUNT DUE =............ HOTELS (Prices per person/day in US$) Double Double (single occupation) Sol **** 53 79 Barcelona, 110 24 32 32 Costabella *** 50 76 Av. Francia, 61 20 25 24 Fornells Park *** 49 71 Crta. Nacional II s/n 47 61 25 Ultonia *** 50 80 G.V. Jaume I, 22 20 38 50 Peninsular * 28 34 Nou, 5 20 38 00 Breakfast and taxes are included. If you are interested in sharing a double room with another participant, you can tell us the name of the other person or, if you do not know anyone, let the Organization distribute the rooms. There will be a daily bus service for people lodged in hotels Fornells Park, Sol and Costabella. Given that the hotel capacity of Girona is limited (small) the organization cannot guarantee that the chosen hotel is available. The allocation of hotels rooms will be done according to rigorous order of arrivals of registration forms. Early booking is strongly advised. The organization reserves the right to change the hotel for the immediately superior if the chosen one is full. - - - - - - - - - - - - - - - - - - - - - - - - - - List of invited lecturers Name Institution City/Country Almlof, J. Univ. of Minnesota Minneapolis. USA Hartree-Fock Methods for Very Large Systems Avoird, A. van University of Nijmegen Nijmegen.NETHERLANDS Intermolecular Potentials and the Spectra of Van der Waals Complexes Baerends, E.J. Univ.of Amsterdam Amsterdam.NETHERLAND Density-functional Calculations Bakhshi, A.K. Panjab University Chandigarh. INDIA Theoretical Designing of Electrically conducting Polymers: Some New Results Barandiaran,Z. U. Autonoma Madrid Madrid. SPAIN Environmental Effects on Local Properties: ab initio Model Potential Appoach Bertran, J. Univ. Autonoma Barcelona Bellaterra. SPAIN Biczo, G. Hungarian Acad.of Sciences Budapest. HUNGARY The role of theoretical chemical physics in constructing certain molecular electronic circuits Bishop, D.M. Univ. of Ottawa Ottawa. CANADA Calculation on non-linear optics. Borstnik, B. B.K. Institute of Chemistry Ljubljana. SLOVENIA Continuum Percolation Looking for Evolutionary Constraints in Genetic Sequences Caballol, R. Univ. Rovira i Virgili Tarragona. SPAIN Structural dependence of the singlet-triplet gap in doubly bridged copper dimers: a variational CI calculation Cizek, J. University of Waterloo Ontario.CANADA On the Use of Symbolic Calculation in Theoretical Chemistry Clementi, E. Univ. Louis Pasteur Strasbourg. FRANCE Global simulations: Concept and examples Collins, T.C. Oklahoma State University Stillwater. USA Calculations of electronic systems which have local and non- local electrons in the valance band- High Tc systems Chalasinski,G. University of Warsaw Warszawa. POLAND Structure and Energy of Rare-gas Molecule Complexes Chen, N. Shanghai Ins. of Metallurgy Shanghai. CHINA Chemical Bond Theory of Metastable Intermetallic Compounds Csizmadia,I.G. Lab. de Chimie Theorique Nancy. FRANCE Peptide conformations and protein folding Delgado-B., Consejo Sup. de I. C. Madrid. SPAIN Predissociation of van der Waals clusters Duran, M. Universitat de Girona Girona.SPAIN Environmental Effects on Structure and Reactivity of Medium Sized Molecules Fraga, S. Univ. of Alberta Edmonton. CANADA Prediction of accurate electronic wave functions and energies Forner, W. Lehrstuhl Theor. Chemie Erlangen.GERMANY Solitondynamics in Trans-Polyacetylene Fukutome, H. Kyoto University Kyoto. JAPAN Resonating Hartree-Fock Theory and its Application to the One Dimensional Hubbard Model Govil, G. Tata Ins. Fundam. Research Bombay. INDIA Simulation of NMR Spectra in Relation of Molecular Conformation of Nucleic Acids Gropen, O. University of Tromso Tromso. NORWAY Relativistic quantum mechanical calculations on small third row transi... metal compounds using different methods Gross, E.K.U. Universitat Wurzburg Wurzburg. GERMANY Time Dependent density functional theory or Density functional theory for superconductors Hinze, J. Univ. of Bielefeld Bielefeld.GERMANY Reactive collisions of an atom with a diatomic molecule Hirao, K. Nagoya University Nagoya. JAPAN Multireference Mller-Plesset Perturbation Method Illas, F. U. de Barcelona Barcelona. SPAIN Electronic structure of ionic systems Imamura, A. Hiroshima University Hiroshima. JAPAN Calculation of the electronic structure of aperiodic polymers by an elongation method Jones, H.W. Florida A.M. University Tallahassee. USA Multicenter molecular integrals over Slater- Typre orbitals Kapuy, E. Jozsef Attila University Szeged. HUNGARY Applications of the many-body perturbation theory in the localizated representation Kolos, W. University of Warsaw Warszawa. POLAND Konarski, J. Faculty of Chemistry Poznan. POLAND Soft body model of a molecule and its application to rovibrational spectroscopy Kreuzer, H.J. Dalhousie University Nova Scotia.CANADA Physics and Chemistry in High Electric Fields Kuprievich, V. Ins. Theoretical Physics Kiev. UKRAINE APSG-SCF calculations of correlated quasi-one-dimensional systems Kutzelnigg, W. Ruhr-Universitat Bochum Bochum. GERMANY Ladik, J. Univ. Erlangen-Nurnberg Erlangen.GERMANY Design of polymers with prescribed properties Lefebvre, R. U. Pierre et Marie Curie Orsay. FRANCE Molecular Resonance Parameters and Rate Constants Levine, R.D. The Hebrew University Jerusalem. ISRAEL Intramolecular Dynamics Levy, B. Universite Paris Sud Orsay. FRANCE Local electronic correlation Liu, R.Z. Beijing Normal Univ. Beijing. CHINA Theoretical study on physical properties of 1 D quasi-crystal Lowdin, P.O. Univ. of Florida Florida. USA Ludena, E.V. Inst. Venezolano de I.C. Caracas.VENEZUELA Local-scaling density functional theory: Theory and applications Malli, G. Simon Fraser University Burnaby. CANADA Relativistic and Electron Correlation Effects in Molecules March, N.H. University of Oxford Oxford. U.K. Electron Correlation in Molecules and Solids Mezei, M. M. Sinai School of Medicine New York. USA Calculation of solvatin free energies from computer simulations McGlynn, S.P. Louisiana State University Louisiana.USA Molecular Lesion Patterns as Radiation Signatures Micha, D.A. University of Florida Gainesville. Usa Time-evolution of electronic densities in slow atomic collisions. Miller, W.H. University of California Berkeley.USA Quantum Theory of Chemical Reactions Moccia, R. Universita di Pisa Pisa. ITALY Differential Photoionization Cross Sections by RPA with L2 Basis Montero. L. Univ. de La Habana Habana. CUBA Theoretical chemistry in personal computers: programs and tests Moscardo, F. Universitat d'Alacant Alacant. SPAIN Teoria del funcional densidad Nicolaides,C.A Nat.Hellenic Research Found. Athens.GREECE Oddershede, J. Odense University Odense. DENMARK Theory of the Electronic Parameters of NMR Spectra of Molecules Otto, P. Univ. Erlangen-Nurnberg Erlangen. GERMANY Hyperpolarizabilities in polymers Paldus, J. University of Waterloo Ontario.CANADA Open-shell Coupled-Cluster Theories Peyerimhoff,S. Universitat Bonn Bonn.GERMANY Pipek, J. Technical Univ. Budapest Budapest. HUNGARY Mathematical Characterization and Shape-Analysis of Localized, Fractal and Complex Distributions in Extended Systems Pushkarov,D.I. Ins, Solid State Physics Sofia. BULGARIA General Nonlinear Theory of Quasiparticles in Deformable Lattices Raimondi, M. Universita di Milano Milano.ITALY Modern VB theory Raynes, W.T. Univ. of Sheffield Sheffield. U.K. The effects of vibration and isotopic substitution on molecular properties Reineker, P. Univ. of Ulm Ulm. GERMANY Molecular dynamics simulation of polymeric melts in the presence of surfaces Sadlej, A.J. University of Lund Lund. SWEDEN Electron Correlation Problem in Calculations of Atomic and Molecular Properties Sagues, F. University of Barcelona Barcelona. SPAIN Fractals in Chemistry Saran, A. Tata Ins. Fundam. Research Bombay. INDIA Conformational Studies on Anti-AIDS Drugs Schaefer, H.F The University of Georgia Athens. USA Seijo, L. U. Autonoma Madrid Madrid. SPAIN Shavitt, I. Ohio State University Ohio. USA Multireference perturbation theory in a CI context Smeyers, Y.G. Inst. Estructura de la Mat. Madrid. SPAIN Internal molecular dynamics. Application to the specteum band structure calculations for non-rigid molecules. Steinborn, O. Universitat Regensburg Regensburg.GERMANY Suhai, S. German Cancer Res. Center Heidelberg.GERMANY Nonlinear optical properties of polymeric materials Surjan, P.R. Eotvos University Budapest Budapest.HUNGARY Electron correlation calculations with strictly localized geminals. Tapia, O. Univ. of Uppsala Uppsala. SWEDEN Recent developments in the theory of solvent effects and applications to chemical reactions in condensed phases and bioenvironments Ukrainskii, I. Ins. Theoretical Physics Kiev. UKRAINE Electron correlations and pairing in low-dimensional systems Urban, M. Comenius University Bratislava.CZECHOSLOVAKIA Electron Correlation Effects in Calculations of Electric Properties of Molecules Valdemoro, C. Inst. Ciencia Materiales Madrid. SPAIN Contracted Schrodinger Equation Varandas, A.J. Universidade de Coimbra Coimbra. PORTUGAL Veillard, A. Universite Louis Pasteur Strasbourg. FRANCE Ventura, O. Inst. de Quimica Montevideo.URUGUAY Vibrational spectra of hydrogen-bonded complexes Voitlander, J. Ins.Physikal.Chemie der LMU Munchen.GERMANY Resonance Theoretical Description of Magnetic Zero-field Splitting Energies of Benzenoid Hydrocarbons: Structural Dependence of the Parameter D Witkowski, A. Jagiellonian University Krakow. POLAND Relative phase of nuclear and electronic notions and the coherent molecular states Weber, J. University of Geneva Geneva. SWITZERLAND Theoretical investigations of selective reductions mechanisms on metal surfaces Whitehead,M.A. McGill University Montreal. CANADA Density functional calculations and theory Wolniewicz, L. N. Copernicus University Torun. POLAND Yamabe, T. Kyoto University Kyoto. JAPAN Electron-Phonon Coupling beyond Born-Oppenheimer Approximation in Molecular System Zerner, M.C. University of Florida Florida USA Zivkovic, P.T. Inst. "Rudger Boskovic" Zagreb.CROATIA Zulicke, L. Phys.-Chem. Dynamik im WIP Berlin. GERMANY Internal mode dynamics of molecular rearrangement Sponsor Fundacio Catalana per a la Recerca Fundacio privada: Girona: Universitat i futur Collaborators - Departament d'ensenyament. Generalitat de Catalunya - Convex - CRAY Research - Ministerio de Educacion y Ciencia From STUHART@ACS.EKU.EDU Thu Mar 18 12:27:45 1993 Date: 18 Mar 1993 17:27:45 -0500 (EST) From: "Joshua Hart -- A Forensic Chemist (to be) at Large!" Subject: MSDS Sheets from FTP? To: HELP-NET:;@ccl.net ; Message-Id: <01GVYMNE1FJ6000LL4@ACS.EKU.EDU> Hi Netters, Sorry about the cross posting to different lists, but I'd like to cover as much ground as I can. My question is two fold: Does anybody know if OSHA is online (Internet accessable)? Does anybody know of an FTP site from which I can get MSDS sheets? Thank you in advance for your time and consideration in this matter.... Joshua (*****************************************************************************) (* ***** * * * * | Name : Joshua J. Hart *) (* * * * * * | Bitnet : STUHART@EKU; hart%eagle@eku *) (* * * * * * | Internet : AN984@Cleveland.Freenet.Edu *) (* **** ** * * | UseNet : uunet!eku.bitnet!STUHART@uunet.uu.net *) (* * * * * * | School : Eastern Kentucky University *) (* * * * * * | Major : Forensic Chemistry / Computer Science *) (* ***** * * ** | Disclaimer: Opinions are Mine, No one else wants Em *) (*****************************************************************************) %SYSTEM-W-TMNYFNGRS, too many fingers on keyboard From ghammond@igor.une.edu.au Fri Mar 19 19:28:55 1993 Message-Id: <9303191428.AA01210@igor.une.edu.au> To: "STEPHEN R. HELLER" Subject: Re: Software for review Date: Sat, 20 Mar 93 00:28:55 -0500 From: ghammond@igor.une.edu.au Subject: Computer Software for Review > As the Software Review Editor for the ACS Journal of >Chemical Information and Computer Science (JCICS) I often get >software for review in the journal. I now have some packages in >hand (see below) and I am looking for people who are willing to >review the software. In return for the review you get to keep >the software. The review should be completed in 1-2 months. The >length of the review is 4-10 double spaced typed pages. Sample >reviews can be found in most of the recent issues of JCICS. Dear Sir, My name is Gerard Hammond and I'm a Ph.D sutudent working in the field of chemical mutagenisis. I have had extensive experience working and programming Macintosh computers. If you would like me to review any of the software designed for the Mac please let me know. At the moment in the chemistry department, we have Chemdraw and Chem3D, also designed by Cambridge Scientific. I have used both of these extensively (as they are a convenient method to create the data input files for MOPAC). So I feel I am probably well placed to have a look at their CSC ChemOffice package. Best regards, Gerard Hammond Department of Chemistry University of New England Armidale NSW 2351 Australia (067) 732382 My system: Mac IIci;8/80;cache;internal video. Available systems: Plus;LC;LCII;SE;Centris. From h8714031@hkuxa.hku.hk Thu Mar 18 20:22:56 1993 From: h8714031@hkuxa.hku.hk (Mok Kam Wah) Message-Id: <9303190115.AA07514@hkuxb.hku.hk> Subject: About ROHF coupling oefficient To: chemistry@ccl.net (Computational Chemistry) Date: Fri, 19 Mar 93 9:15:22 WST Dear Netters, I am doing some Ab initio calculation on Transition metal compounds. Which coupling coefficients should I used so that ROHF converge? I am now working on a heptet ground state and using Roothaan single matrix set of coefficient. It does not onverge, any suggestion? Thanks in advance !!! K.W.Mok Email:h8714031@hkuxa.hku.hk Chem.Dept. University of Hong Kong