4 citations · 8 across the 7 of their papers we have counts for
7 papers
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…
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…
Theoretical Study of Reactivity Indices and Rough Potential Energy Curves for the Dissociation of 59 Fullerendiols in Gas-Phase and in Aqueous Solution with an Implicit Solvent Model
Anne Justine Etindele, Abraham Ponra, Mark E. Casida +2
Buckminsterfullerene, C, has not only a beautiful truncated icosahedral (soccerball) shape, but simple Hückel calculations predict a three-fold degenerate lowest unoccupied…
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…
Binding Energies for Successive Addition Reaction of .OH with C60 : A Laboratory for Testing Frontier Molecular Orbital Theory
Abraham Ponra, Anne Justine Etindele, Ousmanou Motapon +1
We study the successive addition reaction of .OH on fullerene C60. We confirm that the lowest energy isomers of C60(OH)n form a belt of hydroxyl groups around the equator of C60, b…
A New Freely-Downloadable Hands-on Density-Functional Theory Workbook Using a Freely-Downloadable Version of deMon2k
Nabila B. Oozeer, Abraham Ponra, Anne Justine Etindele +1
One of us (MEC) developed a hands-on workbook for density-functional theory (DFT) during the summer of 2020. The idea was to have something that could be used to provide practical…
Practical Treatment of Singlet Oxygen with Density-Functional Theory and the Multiplet-Sum Method
Abraham Ponra, Anne Justine Etindele, Ousmanou Motapon +1
Singlet oxygen (O2) comes in two flavors -- namely the dominant lower-energy a 1 Delta g state and the higher-energy shorter-lived b 1 Sigma + g state -- and plays a key role in ma…