Ferro Costas, DavidFernández Ramos, Antonio2023-11-142023-11-142023-08-01Theor Chem Acc 142, 76 (2023)1432-881Xhttp://hdl.handle.net/10347/31274The 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-friendlyeng© The Author(s) 2023. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were madeAtribución 4.0 Internacionalhttp://creativecommons.org/licenses/by/4.0/Chemical kinetics Rate constant calculation Molecular fexibility Search of conformers Pilgrim TorsiFlex Q2DTorjournal article10.1007/s00214-023-03012-w1432-2234open access