Finding low-barrier elementary reactions is a general problem for computational chemistry. Finding these hard-to-locate stationary points on high dimensional potential energy surfaces can be substantially rewarding: reaction mechanisms can be easily derived once they are found. Although there exist many methods that in principle can locate such reactive channels, few low-computational cost solutions are presently available. In this talk, I will discuss new methods for discovering transition states at low computational cost. One such method will be the use of internal coordinates to create high-quality reactive tangents that reduce the workload of double-ended string methods such as the growing and freezing string methods. Additionally, I will show how transition states can be reliably located without computation of an exact hessian, which further decreases computational costs and increases the utility of the method.

Accelerating the finding of elementary reactions with first principles computations

245th National Meeting (2013)

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