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The calculation of intermolecular interaction energies

The calculation of intermolecular interaction energies 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Annual Reports Section "C" (Physical Chemistry) Royal Society of Chemistry

The calculation of intermolecular interaction energies

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Publisher
Royal Society of Chemistry
Copyright
This journal is © The Royal Society of Chemistry
ISSN
0260-1826
eISSN
1460-4787
DOI
10.1039/c1pc90005f
Publisher site
See Article on Publisher Site

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.

Journal

Annual Reports Section "C" (Physical Chemistry)Royal Society of Chemistry

Published: Apr 12, 2011

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