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Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems
Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy corr...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5433034/ https://www.ncbi.nlm.nih.gov/pubmed/28553509 http://dx.doi.org/10.1039/c6sc05036k |