ALTRUISM: A Higher Calling.,Journal of Chemical Theory and Computation

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ALTRUISM: A Higher Calling.
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2020-06-08 , DOI: 10.1021/acs.jctc.0c00388
Terri E Field-Theodore ₁ , Peter R Taylor ₁

Affiliation

A new robust surface-walking algorithm for locating transition states is presented. By modifying the Trust-Region Image Surface Minimization method to walk to higher-order stationary points, where the Hessian has more than one negative eigenvalue, we have developed an approach that determines transition states from above, by walking downhill on the potential energy surface. We call this algorithm “ALTRUISM”—Alpine Trust-region Image Surface Method. We test the performance of the approach by applying it to a range of systems with several different quantum-chemical methods. Our results demonstrate that ALTRUISM is a systematic, robust, and unbiased method for connecting a reactant and a product via a transition state. The algorithmic combination of walking uphill (to different higher-order stationary points) and downhill to saddle points enables us to explore qualitatively distinct reaction pathways and construct a network of elementary reactions on a given potential energy surface.

中文翻译：

利他主义：更高的呼唤。

提出了一种用于定位过渡态的鲁棒表面行走新算法。通过修改Trust-Region图像表面最小化方法以走到Hessian具有多个负特征值的高阶固定点，我们开发了一种方法，可以通过在势能表面上走下坡来从上方确定过渡状态。我们将该算法称为“ ALTRUISM”（高山信任区图像表面方法）。我们通过将其应用于具有几种不同量子化学方法的一系列系统来测试该方法的性能。我们的结果表明，ALTRUISM是一种通过过渡态连接反应物和产物的系统，稳健且无偏的方法。

更新日期：2020-07-14

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