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The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee–Yang–Parr correlation functional) extended functional for density functional theory to significa...
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| Autores principales: | , |
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| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
National Academy of Sciences
2004
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC374194/ https://ncbi.nlm.nih.gov/pubmed/14981235 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0308730100 |
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