Assessment of Density-Functional Tight-Binding Ionization Potentials and Electron Affinities of Molecules of Interest for Organic Solar Cells Against First-Principles GW Calculations. - Ala Aldin M. H. M. Darghouth; Mark E. Casida; Walid Taouali; Kamel Alimi; Mathias P. Ljungberg; Peter Koval; Daniel Sánchez-Portal; Dietrich Foerster (Comput., 2015)

PySCF-NAO: An efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals. - Peter Koval; Marc Barbry; Daniel Sánchez-Portal (Comput. Phys. Commun., 2019)