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A QM/MM program using frozen localized orbitals and the Huzinaga equation

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Abstract

A mixed QM/MM computer program coupling Amber and Mrcc is presented. This is the first implementation of the Huzinaga equation-based local self-consistent field (HLSCF) method that makes it possible to calculate ab initio wave functions without orthogonalizing the basis set to the frozen orbitals separating the QM and MM subsystems. A significant novelty of the program is that it includes an automatic generation of the frozen localized orbitals obtained from calculations performed for model molecules cut out of the system. The Amber–Mrcc code also allows the use of the link atom (LA) approach. Sample calculations were performed to check the performance of both the HLSCF and the LA approaches by describing the interactions between the QM and MM subsystems with electrostatic embedding. It was found that the conceptually appealing HLSCF method is a competitive alternative to the LA method.

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Acknowledgments

This paper is dedicated to Professor Péter R. Surján on the happy occasion of his sixtieth birthday. M.K. expresses his gratitude to Professor Surján for mentoring him at the early stages of his career and for continuous support. G.G.F. is grateful to Professor Peter R. Surjan for his contribution to creating a highly motivating research atmosphere and for his friendly support the author enjoyed as a PhD student. The computing time granted on the Hungarian HPC Infrastructure at NIIF Institute is gratefully acknowledged. The research work has been accomplished in the framework of the “BME R+D+I project,” supported by the grant TÁMOP 4.2.1/B-09/1/KMR-2010-0002. The authors are grateful for the financial support from the Hungarian Scientific Research Fund (OTKA, Grant No. K111862).

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Authors and Affiliations

  1. MTA-BME Lendület Quantum Chemistry Research Group, Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, P.O. Box 91, Budapest, 1521, Hungary

    Bence Hégely & Mihály Kállay

  2. MTA-SZTE Supramolecular and Nanostructured Materials Research Group, University of Szeged, Dóm tér 8, Szeged, 6720, Hungary

    Ferenc Bogár

  3. Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar Tudósok Körútja 2, Budapest, 1117, Hungary

    György G. Ferenczy

Authors
  1. Bence Hégely
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  2. Ferenc Bogár
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  3. György G. Ferenczy
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  4. Mihály Kállay
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Corresponding author

Correspondence to György G. Ferenczy.

Additional information

Published as part of the special collection of articles “Festschrift in honour of P. R. Surjan”.

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Hégely, B., Bogár, F., Ferenczy, G.G. et al. A QM/MM program using frozen localized orbitals and the Huzinaga equation. Theor Chem Acc 134, 132 (2015). https://doi.org/10.1007/s00214-015-1734-3

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