Theoretical and Computational Chemistry

Optimality Conditions of Minimum Energy Crossing Point



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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Supplementary material

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SI 20190520 LiuK