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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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Detalles Bibliográficos
Autores principales:	Ying, Fuming, Zhou, Chen, Zheng, Peikun, Luan, Jiamin, Su, Peifeng, Wu, Wei
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2019
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6476929/ https://www.ncbi.nlm.nih.gov/pubmed/31041304 http://dx.doi.org/10.3389/fchem.2019.00225

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