270 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Centre National de la Recherche ScientifiqueFR6 papers
- University of ManchesterGB6 papers
- Istituto di Radioastronomia di BolognaIT5 papers
- University of SouthamptonGB5 papers
- Aberystwyth UniversityGB4 papers
- Catholic University of Eastern AfricaKE4 papers
- Chalmers University of TechnologySE4 papers
- Instituto de Astrofísica de AndalucíaES4 papers
- Instituto de Astrofísica de CanariasES4 papers
- Universidad Complutense de MadridES4 papers
- Universidad de CantabriaES4 papers
- Universidad de La LagunaES4 papers
3 papers · 1 filter
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): II. Completion of the Two-Orbital Two-Electron Model (TOTEM) with an Application to the Avoided Crossing in Lithium Hydride (LiH)
Mark E. Casida, Abraham Ponra, Carolyne Bakasa +1
The Ziegler-Rauk-Baerends multiplet sum method (MSM) assumes that density-functional theory (DFT) provides a good description of states dominated by a single determinant. It then u…
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): Investigation of the Transferability of Integrals in "Simple" DFT-Based Approaches to Multi-Determinantal Problems
Abraham Ponra, Carolyne Bakasa, Anne Justine Etindele +1
Static correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave functio…
Partial Density of States Ligand Field Theory (PDOS-LFT): Recovering a LFT-Like Picture and Application to Photoproperties of Ruthenium(II) Polypyridine Complexes
Denis Magero, Mark E. Casida, George Amolo +2
Gas phase density-functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are reported for a data base of 98 ruthenium(II) polypyridine complexes. Comparison with X-ra…