Do Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid Clusters

Do Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid Clusters

This study examines whether the use of more accurate embedding potentials improves the convergence of quantum mechanics/molecular mechanics (QM/MM) models with respect to the size of the QM region. In conjunction with density functional theory calculations using the ωB97X-D functional, various embed...

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Bibliographic Details
Main Authors: Junming Ho, Yihan Shao, Jin Kato
Format: Article
Language:English
Published: MDPI AG 2018-09-01
Series:Molecules
Subjects:
QM/MM
ONIOM
effective fragment potential
semi-empirical methods
convergence
Online Access:http://www.mdpi.com/1420-3049/23/10/2466

Internet

http://www.mdpi.com/1420-3049/23/10/2466

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