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Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions
An accurate treatment of the long-range electron correlation energy, including van der Waals (vdW) or dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. Among the most accurate models for including dispersion into density function...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2016
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5964951/ https://www.ncbi.nlm.nih.gov/pubmed/29899903 http://dx.doi.org/10.1039/c5sc03234b |