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Issue 44, 2010
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A density functional theory approach to noncovalent interactions via interacting monomer densities

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Abstract

A recently proposed “DFT + dispersion” treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT) interaction energy and combines it with the dispersion energy from separate DFT calculations. It consists of the self-consistent polarization of DFT monomers restrained by the exclusion principle via the Pauli blockade technique. Within the monomers a complete exchange-correlation potential should be used, but between them only the exact exchange operates. The application to a wide range of molecular complexes from rare-gas dimers to hydrogen-bonds to π-electron interactions shows good agreement with benchmark values.

Graphical abstract: A density functional theory approach to noncovalent interactions via interacting monomer densities

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Article information


Submitted
19 May 2010
Accepted
29 Jul 2010
First published
14 Oct 2010

Phys. Chem. Chem. Phys., 2010,12, 14686-14692
Article type
Paper

A density functional theory approach to noncovalent interactions via interacting monomer densities

Ł. Rajchel, P. S. Żuchowski, M. Hapka, M. Modrzejewski, M. M. Szczęśniak and G. Chałasiński, Phys. Chem. Chem. Phys., 2010, 12, 14686
DOI: 10.1039/C0CP00626B

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