Eyringpy is a program for computing rate constants using the transition state theory (TST), in the gas phase and in solution. The Gibbs activation energy is obtained by computing from scratch the canonical partition functions. Unimolecular and bimolecular reactions with one or two products are supported. Rate constants of bimolecular reactions involving the formation of pre-reactive and/or product complexes are also estimated. The reaction symmetry is considered. One-dimensional Wigner and Eckart tunneling corrections are also available. To compute rate constants in solution, Eyringpy employs the Collins–Kimball theory to include the diffusion-limit, the Marcus theory for electron transfer (ET) processes, and the molar fractions to account for the effect of pH in aqueous reactions. Two versions are available.
In Eyringpy2.0, the IRC-Analysis is available for monitoring the evolution of primitive changes along the intrinsic reaction coordinate (IRC). For now, the available primitive changes that can be studied are the bond distances, angles, Wiberg bond indices, natural charges, dipole moment, orbital energies (and related properties), and reaction forces. A spline interpolator from Python's Scipy library is used to smooth the energy profiles. In addition, a discriminator to remove points causing noise in the energy profiles is also available. The Python's Matplotlib library is used for plotting the evolution of the primitive changes along the IRC.
How to download Eyringpy?
Eyringpy is available for Windows, macOS X, and Linux. To obtain a copy you should fill out the form. Then you will be able for downloading the binary compatible with the required operating system.
Download Eyringpy2.0 here
Available for the 64 bits version of:
Windows: Windows 10
macOS: OS X 10.11 (El Capitan) and higher versions
Linux: Ubuntu 18.04 based Linux Distributions and higher versions
* For Linux it is mandatory to have the library Glibc 2.7 or a higher version installed.
If you publish results obtained with Eyringpy in the scientific literature, please include the references as follows:
∗ General references:
1. E. Dzib, A. Quintal, F. Ortiz-Chi, G. Merino, Eyringpy 2.0, Cinvestav, Merida, Yucatan 2021.
* If you perform the analysis of primitive changes along the IRC also cite:
For more information about Eyringpy, to report bugs, and send questions or suggestions for improving its performance, please contact us via firstname.lastname@example.org. If you want to report bugs or errors, please describe your problem in detail and send us the output files (*.out or *.log) with the electronic structure results and the input file (*.eif) you are using.
Papers citing Eyringpy
1. Gómez, S.; Restrepo, A. Phys. Chem. Chem. Phys. 2019, 21, 15815.
36. Buelna-Garcia, C. E.; Cabellos, J. L.; Quiroz-Castillo, J. M.; Martinez-Guajardo, G.; Castillo-Quevedo, C.; de-Leon-Flores, A.; Anzueto-Sanchez, G.; Martin-del-Campo-Solis, M. F., Materials 2021, 14, 112.