KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results<sup>†</sup>

Canneaux, Sébastien; Bohr, Frédéric; Hénon, Éric

doi:10.1002/jcc.23470

Public

KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results†

Published in Journal of Computational Chemistry • Nov 4, 2013

Authors:

Sébastien Canneaux

Frédéric Bohr

Éric Hénon

Abstract

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 k...

Subject

Gaussian

Reaction rate constant

Quantum tunnelling

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