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λ-Density Functional Valence Bond: A Valence Bond-Based Multiconfigurational Density Functional Theory With a Single Variable Hybrid Parameter
A new valence bond (VB)-based multireference density functional theory (MRDFT) method, named λ-DFVB, is presented in this paper. The method follows the idea of the hybrid multireference density functional method theory proposed by Sharkas et al. (2012). λ-DFVB combines the valence bond self-consiste...
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| Publicado no: | Front Chem |
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| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Frontiers Media S.A.
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6476929/ https://ncbi.nlm.nih.gov/pubmed/31041304 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2019.00225 |
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