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【30金币急切求polyrate软件】+【有效期至2008年06月03日】
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谁有这个软件麻烦给传一下 谢谢 [ Last edited by flyinsky878 on 2008-6-2 at 12:11 ] |
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http://www.chemonline.net/ChemDo ... rate%2F&id=2056 POLYRATE Home Page -------------------------------------------------------------------------------- December 2007 POLYRATE 9.7: Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics Jose C. Corchado, Yao-Yuan Chuang, Patton L. Fast, Wei-Ping Hu, Yi-Ping Liu, Gillian C. Lynch, Kiet A. Nguyen, Charles F. Jackels, Antonio Fernandez Ramos, Benjamin A. Ellingson, Benjamin J. Lynch, Jingjing Zheng, Vasilios S. Melissas, Jordi Villà, Ivan Rossi, Elena L. Coitino, Jingzhi Pu, Titus V. Albu Department of Chemistry and Supercomputing Institute University of Minnesota, Minneapolis, Minnesota 55455 Rozeanne Steckler San Diego Supercomputer Center P.O. Box 85608, San Diego, California 92138-5608 Bruce C. Garrett Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, Washington 99352 Alan D. Isaacson Department of Chemistry and Biochemistry Miami University Oxford, Ohio 45056 and Donald G. Truhlar Department of Chemistry and Supercomputing Institute University of Minnesota, Minneapolis, Minnesota 55455 POLYRATE status: Version in development: 2008 Most recent version: 9.7 Date of most recent version: June 25, 2007 Date of most recent manual update: October 02, 2007 POLYRATE 9.7 description: POLYRATE-recent revision history POLYRATE-version 9.7 abstract POLYRATE-version 9.7 manual in PDF format (1.6 Mb) POLYRATE tutorial in PDF format To obtain POLYRATE: The POLYRATE package is available for downloading (Web access only) through Donald G. Truhlar at the University of Minnesota. To obtain POLYRATE from Minnesota, print, fill out, and sign the license below and fax to him at 612-626-9390. You will then receive the password required for downloading by email. POLYRATE distribution at Minnesota is currently being handled by Software Manager. POLYRATE 9.7 is not reverse compatible with previous versions of the interface programs. New versions of these programs will be released. GAUSSRATE 9.5 and MULTILEVELRATE 9.4 have been released. Earlier versions of the code that are still used in some derived codes are also available, in particular: POLYRATE 9.1, which is used in MC-TINKERATE 9.1 POLYRATE 9.0, which is used in CRATE-version 9.0.1 POLYRATE 8.5.1, which is used in AMSOLRATE 8.6 and MORATE 8.6. License: POLYRATE-version 9.7 license form (may be photocopied) POLYRATE-version 9.6 license form (may be photocopied) POLYRATE-version 9.5 license form (may be photocopied) POLYRATE-version 9.1 license form (may be photocopied) POLYRATE-version 9.0 license form (may be photocopied) POLYRATE-version 8.5.1 license form (may be photocopied) Software: Distribution Site Enhancements: Summary of completed and planned enhancements for POLYRATE. Bibliography: Bibliography of publications based in whole or in part on POLYRATE. Polyrate users will find it useful to consult two book chapters that summarize many of the methods used in the POLYRATE code: (1) The GTST book chapter: "Generalized Transition State Theory," D. G. Truhlar, A. D. Isaacson, and B. C. Garrett, in Theory of Chemical Reaction Dynamics, edited by M. Baer (CRC Press, Boca Raton, FL, 1985), Vol. 4, pp. 65-137. pdf (2) The VTST/MT book chapter: "Variational Transition State Theory with Multidimensional Tunneling," A. Fernandez-Ramos, B. A. Ellingson, B. C. Garrett, and D. G. Truhlar, in Reviews in Computational Chemistry, Vol. 23 edited by K. B. Lipkowitz and T. R. Cundari (Wiley-VCH, Hoboken, NJ, 2007), pp. 125-232. pdf More: POTLIB-online Comparison of solvation packages New version announcement for version 7.3.1, published in Quantum Chemsitry Program Exchange Bulletin 17, 34-36 (1997). New version announcement for version 6.5, published in Computer Physics Communications 88, 341-343 (1995). New version announcement for version 6.5, published in Quantum Chemistry Program Exchange Bulletin 15, 40-41 (1995). Brief Communication, POLYRATE and MORATE, published in Quantum Chemistry Program Exchange 15, 32-36 (1995). Links to direct dynamics programs that interface POLYRATE with various electronic structure codes GAMESSPLUSRATE GAUSSRATE JAGUARATE MC-TINKERATE MORATE MULTILEVELRATE Links to other pages of interest: Don Truhlar's Home Page Computational Chemistry at the University of Minnesota U of M Solvation Models and Software Homepage Minnesota Supercomputer Institute Department of Chemistry at the University of Minnesota -------------------------------------------------------------------------------- This document last modified Monday, 14-Apr-2008 11:41:04 CDT Updated by: Software Manager |
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