Optimality Conditions of Minimum Energy Crossing Point

20 May 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

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.

Keywords

MECP
Algorithm
Optimality Test
Potential Energy Surface
nonadiabatic

Supplementary materials

Title
Description
Actions
Title
LookForMECP
Description
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Title
SI 20190520 LiuK
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