Polyrate Home Page

December 28, 2018

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 2018.12.22
Date of most recent version: December 22, 2018
Date of most recent Polyrate manual update: June 16, 2018
Date of most recent SS-QRRK manual update: December 22, 2018

Polyrate description:

    Polyrate-revision history for version 2016 and beyond
    Polyrate-revision history for versions 6.6 through 2015
    Polyrate-version 17 manual in PDF format
    SS-QRRK manual
    Errata for Book Chapter "Generalized Transition State Theory"
    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, fill out the license below. You will then receive the password required for downloading by email. Polyrate distribution at Minnesota is currently being handled by Software Manager.

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 and NWCHEMRATE 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.

License:

Software:

Enhancements:

Bibliography:

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 (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; 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
Updated by:  Software Manager