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A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited
A recently developed valence-bond-based multireference density functional theory, named λ-DFVB, is revisited in this paper. λ-DFVB remedies the double-counting error of electron correlation by decomposing the electron–electron interactions into the wave function term and density functional term with...
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| Publicat a: | Molecules |
|---|---|
| Autors principals: | , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
MDPI
2021
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7863953/ https://ncbi.nlm.nih.gov/pubmed/33498268 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules26030521 |
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