Polyrate Home Page

July 19, 2021

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

Jingjing Zheng, Junwei Lucas Bao, Rubén Meana-Pañeda, Shuxia Zhang, Benjamin J. Lynch, José 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, Vasilios S. Melissas,
Jordi Villà, Ivan Rossi, Elena. L. Coitiño, Jingzhi Pu, Titus V. Albu
Department of Chemistry and Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455

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.



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

Links to direct dynamics programs that interface Polyrate with various electronic structure codes

Links to other pages of interest:

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