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Atom connecting positions(ACPs) are positions where an atom is connecting toanother one or a few atoms, which is needed when constructing final state usedin chain-of-state(CoS) methods for transition state(TS) locating and minimumenergy path(MEP) searching, especially with bond formation.  However, ACPs are generated with chemical insight and experience, which isnot only low efficient and time wasting, but the manually generated structuremay be far from the optimized one.  A efficient method is presented here for generating ACPs which is based onspherical optimization and VSEPR theory without manual interfering.  Several examples are testified to prove the efficiency and robustness of themethod.

An Efficient Strategy to Generate Atom Connecting Positions