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Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems
Author(s) -
Suzuki Kimichi,
Morokuma Keiji,
Maeda Satoshi
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24857
Subject(s) - oniom , path (computing) , photosynthetic reaction centre , center (category theory) , geometry , energy minimization , chemistry , physics , computational chemistry , mathematics , molecule , computer science , quantum mechanics , crystallography , electron transfer , programming language
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.