Optimality Conditions of Minimum Energy Crossing Point

2019 · doi:10.26434/chemrxiv.8150657.v1
preprint OA: closed CC-BY-NC-ND-4.0
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Abstract

We focus on the geometric nature of minimum energy crossing point (MECP) and give a reduced vibrational analysis (RVA) method for testing sufficiency of MECP candidate solution. Furthermore, an example is used to illustrate the risk if the test is ignored. In the support information, a detailed algorithm is given. The Gaussian and GaussView software are used in the example.

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License: CC-BY-NC-ND-4.0