Strictly localised molecular orbitals in QM/MM methods

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Abstract

Strictly localised molecular orbitals (SLMOs) describe molecular electronic structures in an intuitive way but with a limited accuracy. They proved to be useful in approximate methods among them in mixed QM/QM and QM/MM ones. They are appropriate to describe the effect of the environment to a central subsystem and to separate the subsystems. SLMOs appearing at the QM-MM boundary have the advantage that they allow a straightforward separation of the subsystems. Their application with semiempirical wave-functions is well established but their use with ab initio wave-functions requires the proper treatment of the overlap between the fixed SLMOs and the molecular orbitals of the QM subsystem. Methods using SLMOs to separate subsystems are reviewed and our recently proposed schemes to calculate either orthogonal or overlapping molecular orbitals interacting with fixed SLMOs are discussed in detail. Results of model calculations are presented to illustrate the performance of these new computational schemes.

Original languageEnglish
Title of host publicationProtein Modelling
PublisherSpringer International Publishing
Pages71-89
Number of pages19
Volume9783319099767
ISBN (Electronic)9783319099767
ISBN (Print)3319099752, 9783319099750
DOIs
Publication statusPublished - Jul 1 2014

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ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Ferenczy, G. G., & Náray-Szabó, G. (2014). Strictly localised molecular orbitals in QM/MM methods. In Protein Modelling (Vol. 9783319099767, pp. 71-89). Springer International Publishing. https://doi.org/10.1007/978-3-319-09976-7_4