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Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more
The DDEC6 method is one of the most accurate and broadly applicable atomic population analysis methods. It works for a broad range of periodic and non-periodic materials with no magnetism, collinear magnetism, and non-collinear magnetism irrespective of the basis set type. First, we show DDEC6 charg...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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The Royal Society of Chemistry
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9077577/ https://www.ncbi.nlm.nih.gov/pubmed/35541489 http://dx.doi.org/10.1039/c7ra11829e |