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Weak Intermolecular Interactions: A Supermolecular Approach

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Abstract

Weak intermolecular interactions, which are ubiquitous in biological and materials chemistry, are fast becoming more routinely and accurately investigated owing to the increased performance of computational methods being actively developed. A vast array of pragmatic methods have been proposed using empirical, semi-empirical, density functional theory, and ab initio approaches, which all serve to widen the scope of feasible problems. Especially for the calculation of the important London dispersion interactions, significant progress has been achieved. Herein, we present a general overview on a number of illustrative strategies used to routinely investigate structures and energies of such systems. The composition and advantages/disadvantages of different benchmark sets, which have been found to be of crucial importance in assessing such a wide range of methods is discussed. Finally, a number of experience-based perspectives are provided in relation to the scaling and accuracy of the “more popular” methods used when investigating non-covalent interactions.

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Authors and Affiliations

  1. Organisch-Chemisches Institut, Westfälische Wilhelms-Universität Münster, Corrensstr. 40, D-48149, Münster, Germany

    Mark Waller

  2. Westfälische Wilhelms-Universität Münster, Corrensstr. 40, D-48149, Münster, Germany

    Stefan Grimme

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  1. Mark Waller
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  1. Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS, 39217, USA

    Jerzy Leszczynski

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Waller, M., Grimme, S. (2012). Weak Intermolecular Interactions: A Supermolecular Approach. In: Leszczynski, J. (eds) Handbook of Computational Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0711-5_12

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