On Benchmarking of Automated Methods for Performing Exhaustive Reaction Path Search.

In recent years, the importance of computational chemistry approaches has grown rapidly because of recent advances in computational software and hardware. Automated reaction path search is one of promising techniques which would enable to explore unknown chemistry in computers. Several methods have been developed so far, and comparison of the performance of existing methods would be the subject of interest of many chemists. Here, we present the performance of our single-component artificial force induced reaction (SC-AFIR) method. The result showed that a recent report by the other group on the performance of the SC-AFIR method compared to four other methods could be misleading. Hence, we discuss why the previous benchmarking ended up being biased and our thoughts on benchmarking of automated reaction path search methods.