Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory(DFT): III. Inclusion of Relaxation and Application to LiH

Mark E Casida, Abraham Ponra, Gadzikano Munyuki +1

Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baer…