Polyrate is a suite of computer programs for the calculation of chemical reaction rates of polyatomic species (including atoms and diatoms as special cases) by variational transition state theory (VTST); conventional transition state theory is also supported. The Polyrate suite has been developed by Donald Truhlar and coworkers for several decades and it is the reference tool for the calculation of both bimolecular reactions and unimolecular reactions, and it can be applied to reactions in the gas phase, liquid solution phase, or solid state and to reactions at gas–solid interfaces.

The participation of the members of the CBBL in the program was in the development of the re-orientation of the dividing surface (RODS) [1,2] algorithm that allow VTST calculations with larger step sizes.

[1] J. Villà, D.G. Truhlar, Theor. Chem. Acc. 97 (1997) 317-323, https://doi.org/10.1007/s002140050267.

[2] A. González-Lafont, J. Villà, J.M. Lluch, J. Bertrán, R. Steckler, D.G. Truhlar, J. Phys. Chem. A 102 (1998) 3420-3428, https://doi.org/10.1021/jp9807672.

REF:

Meana-Pañeda, Rubén; Zheng, Jingjing; Bao, Junwei Lucas; Zhang, Shuxia; Lynch, Benjamin J.; Corchado, José C.; Chuang, Yao-Yuan; Fast, Patton L.; Hu, Wei-Ping; Liu, Yi-Ping; Lynch, Gillian C.; Nguyen, Kiet A.; Jackels, Charles F.; Fernández-Ramos, Antonio; Ellingson, Benjamin A.; Melissas, Vasilios S.; Villà, Jordi; Rossi, Ivan; Coitiño, Elena L.; Pu, Jingzhi; Albu, Titus V.; Zhang, Rui Ming; Xu, Xuefei; Ratkiewicz, Artur; Steckler, Rozeanne; Garrett, Bruce C.; Isaacson, Alan D.; Truhlar, Donald G.

Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement Journal Article

In: Computer Physics Communications, vol. 294, pp. 108933, 2024, ISSN: 0010-4655.