A Density Functional Valence Bond Study on the Excited States.

ABSTRACT: The accurate description of excited states is crucial for the development of electronic structure theory. In addition to determining excitation energies, strong state interactions arise when electronic states with the same symmetry are degenerate or nearly degenerate, often requiring a multi-state treatment. These strong correlation effects and state interactions can be effectively handled by the Hamiltonian matrix correction-based density functional valence bond (hc-DFVB) method, a multi-reference density functional theory capable of accurately describing electronic state interactions. In this paper, we explore the low-lying excited states of four isoelectronic systems (C₂H, CN, CO⁺, BO) using valence bond methods, including the valence bond self-consistent field (VB

SUBMITTER: Wu X 

PROVIDER: S-EPMC11820789 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature