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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...
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| 出版年: | Chem Sci |
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| 主要な著者: | , , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
Royal Society of Chemistry
2017
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5433034/ https://ncbi.nlm.nih.gov/pubmed/28553509 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c6sc05036k |
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