Ontology highlight
ABSTRACT:
SUBMITTER: Ying F
PROVIDER: S-EPMC6476929 | biostudies-literature | 2019
REPOSITORIES: biostudies-literature
Frontiers in chemistry 20190416
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-consistent field (VBSCF) method with Kohn-Sham density functional theory (KS-DFT) by decomposing the electron-electron interactions with a hybrid parameter λ. Different from the Toulouse's scheme, the hybrid ...[more]