A density functional theory approach to noncovalent interactions via interacting monomer densities |
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Authors: | Rajchel Łukasz Żuchowski Piotr S Hapka Michał Modrzejewski Marcin Szczęśniak Małgorzata M Chałasiński Grzegorz |
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Institution: | Department of Chemistry, Oakland University, Rochester, Michigan 48309-4477, USA. lrajchel@tiger.chem.uw.edu.pl |
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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. |
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