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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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| Publicado no: | Molecules |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI
2021
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| Assuntos: | |
| Acesso em linha: | 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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