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Volume 107, 2011
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The calculation of intermolecular interaction energies

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Abstract

All life on our earth can be viewed as an application of supramolecular chemistry, with noncovalent interactions playing a central role. The knowledge of total interaction energies as well as their components is topical for understanding the nature of these interactions and, in a broader sense, also for understanding the nature of stabilization of noncovalent systems like biomacromolecules. Accurate data on interaction energies can only be obtained from coupled-cluster with single and double and perturbative triple excitations (CCSD(T)) calculations performed with extended basis sets. The CCSDD(T) calculations thus provide benchmark data which can be used for testing and/or parameterizing other, computationally economical techniques. In the present review the applicability and performance of various recently introduced wavefunction and density functional methods are examined in detail.

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Publication details

The article was first published on 12 Apr 2011


Article type: Review Article
DOI: 10.1039/C1PC90005F
Annu. Rep. Prog. Chem., Sect. C: Phys. Chem., 2011,107, 148-168

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    The calculation of intermolecular interaction energies

    P. Hobza, Annu. Rep. Prog. Chem., Sect. C: Phys. Chem., 2011, 107, 148
    DOI: 10.1039/C1PC90005F

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