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The Chain-of-states(CoS) methods like nudge elastic band(NEB) method can beused to determine the minimum energy path (MEP) and transition state (TS)between two end local minima. However, the CoS methods are inefficient fordifficult cases where the two ends are far apart with chemically insignificantpart(s) in the MEP. We present here a method based on spherical optimization(SOPT), in which the SOPT method generates model end structures for CoS methodsunder the constraint of constant root-mean-square distance (RMSD) between twoends that is chosen to cover only the chemically significant part. Wedemonstrate the robustness and efficiency of our method with two examples, theCHOH dissociation channel and the first step of Aldol reaction. In both cases,the SOPT-based NEB calculations always reach the convergence to the correctMEPs with much less computational cost, whereas the regular NEB calculationsfail under certain setups.

Efficient Chain-of-States Approach for Locating Transition State via Spherical Optimization