The recrossing effect and hindered rotations can lead to significant inaccuracies in rate constant calculations using transition state theory and the harmonic oscillator approximation. To address these issues, we enhanced Eyringpy, a Python-based computational tool, by integrating the canonical variational transition state theory (CVT) and the hindered rotor model, effectively mitigating the limitations of traditional methods. CVT rate constants are calculated using electronic structure data from nonstationary points along the minimum-energy path. Additionally, we developed an algorithm based on reaction force analysis to autonomously select relevant nonstationary points. Torsions are modeled using one-dimensional hindered rotor approaches proposed by Pitzer-Gwinn and Ayala-Schlegel.

中文翻译：

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增强 Eyringpy：使用规范变分过渡态理论和受阻转子模型实现精确速率常数


再交叉效应和受阻旋转会导致使用过渡态理论和谐振子近似计算速率常数时出现重大不准确。为了解决这些问题，我们通过集成规范变分过渡态理论 （CVT） 和受阻转子模型，增强了基于 Python 的计算工具 Eyringpy，有效地减轻了传统方法的局限性。CVT 速率常数是使用来自最小能量路径上非平稳点的电子结构数据计算的。此外，我们还开发了一种基于反作用力分析的算法，可以自主选择相关的非平稳点。使用 Pitzer-Gwinn 和 Ayala-Schlegel 提出的一维受阻转子方法对扭转进行建模。