Orbital-optimized Density Functional Calculations of Molecular Rydberg Excited States with Real Space Grid Representation and Self-Interaction Correction

Alec E. Sigurðarson, Yorick L. A. Schmerwitz, Dagrún K. V. Tveiten +2

Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized b…