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Polyrate 17-C: Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics

Artur Ratkiewicz
Institute of Chemistry, University of Bialystok, Poland

Rozeanne Steckler
Northwest Alliance for Computational Science & Engineering
Oregon State University, Corvallis, Oregon 97331

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:

Most recent version: Polyrate 17-C with SS-QRRK: Dec. 22, 2018
Date of most recent version of Polyrate part: June 16, 2018
Date of most recent manual update for Polyrate part: January 12, 2022
Date of most recent version of SS-QRRK part: Dec. 22, 2018
Date of most recent manual update for SS-QRRK part: January 12, 2022

Polyrate description:

Polyrate-revision history for version 2016 and beyond
Polyrate-revision history for versions 6.6 through 2015
Polyrate-version 17-C manual in PDF format
SS-QRRK manual
Polyrate tutorial in PDF format

Licensing and downloading:

Polyrate - version 17-C is licensed under the Apache License, Version 2.0.
The manual of Polyrate - version 17-C is licensed under CC-BY-4.0.

Publications of results obtained with the Polyrate - version 17-C software should cite the program and/or the article describing the program.

No guarantee is made that this software is bug-free or suitable for specific applications, and no liability is accepted for any limitations in the mathematical methods and algorithms used within. No consulting or maintenance services are guaranteed or implied.

Polyrate 2016-2A and above are not reverse compatible with versions of the interface programs prior to 2016. New versions of these programs will be released. Earlier versions of the code that are still used in some derived codes are also available, in particular:

Polyrate 9.7, which is used in JAGUARATE 2007.
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.

The use of the Polyrate - version 17-C implies acceptance of the terms of the licenses. The software may be downloaded here.

Enhancements:

Summary of most significant enhancements in Polyrate since version 7.2. For a complete list and detailed descriptions, please refer to the manual.

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
• Errata for Book Chapter "Generalized Transition State Theory"
• (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
• (3) Review:
  "Variational Transition State Theory: Theoretical Framework and Recent Developments," J. L. Bao and D. G. Truhlar, Chemical Society Reviews 46, 7548-7596 (2017). pdf

Polyrate citation, JCP style

J. Zheng, J. L. Bao, R. Meana-Pañeda, S. Zhang, B. J. Lynch, J. C. Corchado, Y.-Y. Chuang, P. L. Fast, W.-P. Hu, Y.-P. Liu, G. C. Lynch, K. A. Nguyen, C. F. Jackels, A. Fernandez Ramos, B. A. Ellingson, V. S. Melissas, J. Villà, I. Rossi, E. L. Coitiño, J. Pu, T. V. Albu, A. Ratkiewicz, R. Steckler, B. C. Garrett, A. D. Isaacson, and D. G. Truhlar, Polyrate-version 2017-C (University of Minnesota, Minneapolis, MN, 2017).

Polyrate citation, ACS style

Zheng, J.; Bao, J. L.; Meana-Pañeda, R.; Zhang, S.; Lynch, B. J.; Corchado, J. C.; Chuang, Y.-Y.; Fast, P. L.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Nguyen, K. A.; Jackels, C. F.; Fernandez Ramos, A.;Ellingson, B. A.; Melissas, V. S.; Villà, J. Rossi, I.; Coitiño, E. L.; Pu, J.; Albu, T. V.; Ratkiewicz, A.; Steckler, R.; Garrett, B. C.; Isaacson, A. D.; Truhlar, D. G. Polyrate-version 2017-C; University of Minnesota: Minneapolis, 2017.

Old Polyrate announcments

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
NWCHEMRATE

Links to other pages of interest:

Don Truhlar's Home Page
Density Functionals from the Truhlar Group
Source Code of CF22D
Computational Chemistry at the University of Minnesota
Minnesota Supercomputing Institute
Department of Chemistry at the University of Minnesota

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This document last modified on Oct. 20, 2022
Updated by:  Software Manager