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n-Body Decomposition Approach to the Calculation of Interaction Energies of Water Clusters

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Intermolecular Forces and Clusters II

Part of the book series: Structure and Bonding ((STRUCTURE,volume 116))

Abstract

A new methodology is proposed in which large basis set MP2-level calculations can be extended to water clusters with as many as 50 monomers. The computationally prohibitive scaling of traditional MP2 calculations is avoided by the use of an n-body decomposition (NBD) description of the cluster binding energy. The computational efficiency of the NBD approach is demonstrated by the application of the method in a Monte Carlo simulation of (H2O)6. Future development will further permit accurate MP2 calculations on clusters as large as (H2O)50.

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Authors and Affiliations

  1. Department of Chemistry, University of Pittsburgh, PA 15215, Pittsburgh, USA

    R. A. Christie & K. D. Jordan

Authors
  1. R. A. Christie
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  2. K. D. Jordan
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Correspondence to R. A. Christie .

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D. J. Wales

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Christie, R.A., Jordan, K.D. n-Body Decomposition Approach to the Calculation of Interaction Energies of Water Clusters. In: Wales, D.J. (eds) Intermolecular Forces and Clusters II. Structure and Bonding, vol 116. Springer, Berlin, Heidelberg. https://doi.org/10.1007/430_003

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