期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 12, 期 44, 页码 14686-14692出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0cp00626b
关键词
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资金
- NSF [CHE-0719260, CHE-0722689]
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 p-electron interactions shows good agreement with benchmark values.
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