Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems.

ABSTRACT: Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. We recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functional theory to provide a more practical tre

SUBMITTER: Ghosh S 

PROVIDER: S-EPMC5433034 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature