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Abstract
Computational quantum chemistry is a versatile tool for studying molecules and reactions. However, accurately computing properties requires manifold computations. Setting up,
running, and processing these computations is a monotonous task. We have developed toolkits
for facilitating these tasks. AARON, our automation tool, has been used to locate numerous
transition state structures for an iridium-catalyzed C-H activation reaction for the purpose of
assessing the accuracy of DFT methods. AaronTools is our Python toolkit for modifying
structures and processing computations. AaronTools has been expanded work with several
popular quantum chemistry software packages (Gaussian, ORCA, Psi4, Q-Chem, xTB, and
SQM), plot simulated spectra, calculate several steric parameters, and generate molecular
structures from simple input. SEQCROW, a ChimeraX bundle, provides a graphical interface for
these features. Raven is an efficient reaction path search implementation that utilizes on-the-fly
Gaussian process regression to locate guesses for transition state structures.