Journal of Computational Chemistry
Journal of Computational Chemistry
5 years ago

Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems

Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems
Kimichi Suzuki, Satoshi Maeda, Keiji Morokuma
We propose a multistructural microiteration (MSM) method for geometry optimization and reaction path calculation in large systems. MSM is a simple extension of the geometrical microiteration technique. In conventional microiteration, the structure of the non-reaction-center (surrounding) part is optimized by fixing atoms in the reaction-center part before displacements of the reaction-center atoms. In this method, the surrounding part is described as the weighted sum of multiple surrounding structures that are independently optimized. Then, geometric displacements of the reaction-center atoms are performed in the mean field generated by the weighted sum of the surrounding parts. MSM was combined with the QM/MM-ONIOM method and applied to chemical reactions in aqueous solution or enzyme. In all three cases, MSM gave lower reaction energy profiles than the QM/MM-ONIOM-microiteration method over the entire reaction paths with comparable computational costs. © 2017 Wiley Periodicals, Inc. We propose a multistructural microiteration (MSM) method for geometry optimization and reaction path calculation in large systems. In this method, the surrounding part is described as the weighted sum of multiple structures to account for large-scale structural transitions along the reaction path. MSM gave lower energy profiles than the conventional QM/MM-microiteration method in all numerical tests with comparable computational costs.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.24857

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