New computational tools for chemical kinetics: the Cathedral Package

Abstract

The advent of recent technological developments in software engineering has enabled the exploration of reaction mechanisms inside intricate reaction networks, thereby propelling the beginning of a new era in ab initio kinetics. While it is feasible to consider a substantial number of reactions, determining their rate constants with precision remains an arduous task, even for gas-phase processes. The difficulties are attributed not only to the inherent limitations in the calculation methodology but also to the manual labor and extensive chemical dynamics required, rendering these calculations inaccessible to the general public. As such, there is a pressing need for the development of automated codes and user-friendly interfaces to address this limitation. The present work focuses on the introduction of the Cathedral package, a unified computational code comprising the Q2DTor, TorsiFlex, and Pilgrim programs. This package serves to bridge the gap between theoretical studies in chemical kinetics and non-specialist users, making it more accessible and user-friendly.