Theoretical and Computational Chemistry

Optimality Conditions of Minimum Energy Crossing Point

Authors

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.

Content

Thumbnail image of Communication_20190520_LiuK.pdf

Supplementary material

Thumbnail image of LookForMECP.tgz
LookForMECP
Thumbnail image of SI_20190520_LiuK.pdf
SI 20190520 LiuK