Enhancing <i>Eyringpy</i>: Accurate Rate\nConstants with Canonical Variational Transition State Theory and the\nHindered Rotor Model

The recrossing effect and hindered rotations can lead\nto significant\ninaccuracies in rate constant calculations using transition state\ntheory and the harmonic oscillator approximation. To address these\nissues, we enhanced <i>Eyringpy</i>, a <i>Python</i>-based computational tool, by integrating the canonical variational\ntransition state theory (CVT) and the hindered rotor model, effectively\nmitigating the limitations of traditional methods. CVT rate constants\nare calculated using electronic structure data from nonstationary\npoints along the minimum-energy path. Additionally, we developed an\nalgorithm based on reaction force analysis to autonomously select\nrelevant nonstationary points. Torsions are modeled using one-dimensional\nhindered rotor approaches proposed by Pitzer-Gwinn and Ayala-Schlegel.