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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Publicat a:Front Chem
Autors principals: Ying, Fuming, Zhou, Chen, Zheng, Peikun, Luan, Jiamin, Su, Peifeng, Wu, Wei
Format: Artigo
Idioma:Inglês
Publicat: Frontiers Media S.A. 2019
Matèries:
Chemistry
Accés en línia: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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