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Optimality Conditions of Minimum Energy Crossing Point

20 May 2019, Version 1
Working Paper
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
Actions
Title
SI 20190520 LiuK
Description
Actions

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Version History

May 20, 2019 Version 1

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License

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.8150657.v1
D O I: 10.26434/chemrxiv.8150657.v1 [opens in a new tab]

Funding

the National Natural Science Foundation of China (Grant Nos. 11601389)

Author’s competing interest statement

no conflict of interest

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