Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities
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Paper-PCCP-arXiv.pdf (337.12 KB)
Date
2010-10-14
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Royal Society of Chemistry
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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 dis- persion energy from separate DFT calculations. It consists in 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 ex- act exchange operates. The applications to wide range of molecular complexes from rare-gas dimers to H-bonds to π-electron interactions show good agreement with benchmark values.