KiSThelP is available free of charge on a simplified open source license. An executable jar file, together with the source code are available at http://kisthelp.univ-reims.fr.
Software News and Updates
KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results†
Article first published online: 4 NOV 2013
Copyright © 2013 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 35, Issue 1, pages 82–93, 5 January 2014
How to Cite
How to cite this article: J. Comput. Chem. 2014, 35, 82–93. DOI: 10.1002/jcc.23470, , .
- Issue published online: 24 NOV 2013
- Article first published online: 4 NOV 2013
- Manuscript Accepted: 27 SEP 2013
- Manuscript Revised: 22 SEP 2013
- Manuscript Received: 12 AUG 2013
- quantum chemistry;
- statistical mechanics;
- rate constant;
- transition state theory;
Kinetic and Statistical Thermodynamical Package (KiSThelP) is a cross-platform free open-source program developed to estimate molecular and reaction properties from electronic structure data. To date, three computational chemistry software formats are supported (Gaussian, GAMESS, and NWChem). Some key features are: gas-phase molecular thermodynamic properties (offering hindered rotor treatment), thermal equilibrium constants, transition state theory rate coefficients (transition state theory (TST), variational transition state theory (VTST)) including one-dimensional (1D) tunnelling effects (Wigner, and Eckart) and Rice-Ramsperger-Kassel-Marcus (RRKM) rate constants, for elementary reactions with well-defined barriers. KiSThelP is intended as a working tool both for the general public and also for more expert users. It provides graphical front-end capabilities designed to facilitate calculations and interpreting results. KiSThelP enables to change input data and simulation parameters directly through the graphical user interface and to visually probe how it affects results. Users can access results in the form of graphs and tables. The graphical tool offers customizing of 2D plots, exporting images and data files. These features make this program also well-suited to support and enhance students learning and can serve as a very attractive courseware, taking the teaching content directly from results in molecular and kinetic modelling. © 2013 Wiley Periodicals, Inc.