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Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for...
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| Veröffentlicht in: | J Chem Phys |
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| Hauptverfasser: | , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
AIP Publishing LLC
2015
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4552706/ https://ncbi.nlm.nih.gov/pubmed/26328834 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4929335 |
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