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Application of resolution of identity approximation of second-order Møller–Plesset perturbation theory to three-body fragment molecular orbital method

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Abstract

The resolution of identity (RI) approximation of second-order Møller–Plesset perturbation (MP2) theory, termed as RI-MP2, is applied to three-body fragment molecular orbital (FMO3) method. New implementation of FMO3 RI-MP2 is developed based on an efficient parallel RI-MP2 code developed recently in our group. Using this new implementation, the accuracy and computational time of FMO3 RI-MP2 calculations are assessed for water clusters, polyalanines, and proteins. The errors arising from RI-MP2 are sufficiently small in the FMO3 MP2 calculations that they give quantitative accuracy for practical chemical applications. Considerable time savings are attained in the FMO3 MP2 calculations with the application of RI-MP2.

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Acknowledgments

The author thanks Prof. Shigeru Nagase for reading the manuscript carefully and giving many suggestive comments. The author also thanks Prof. Kazuo Kitaura, Dr. Hiroaki Umeda, and Dr. Dmitri G. Fedorov for fruitful discussions. This work was supported by the Nanoscience Program in the Next Generation Super Computing Project of the MEXT. Some preliminary calculations were performed at the Research Center for Computational Science, Okazaki, Japan.

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  1. Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki, 444-8585, Japan

    Michio Katouda

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  1. Michio Katouda
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Correspondence to Michio Katouda.

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Dedicated to Professor Shigeru Nagase on the occasion of his 65th birthday and published as part of the Nagase Festschrift Issue.

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Katouda, M. Application of resolution of identity approximation of second-order Møller–Plesset perturbation theory to three-body fragment molecular orbital method. Theor Chem Acc 130, 449–453 (2011). https://doi.org/10.1007/s00214-011-1021-x

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