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physics.chem-ph2023★ 30 cited
Orbital-optimized versus time-dependent density functional calculations of intramolecular charge transfer excited states
Elli Selenius, Alec Elías Sigurdarson, Yorick L. A. Schmerwitz +1
The performance of time-independent, orbital optimized calculations of excited states is assessed with respect to charge transfer excitations in organic molecules in comparison to…
physics.chem-ph2023
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…