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Science Institute and Faculty of Physical Sciences, University of Iceland, Reykjav铆k, Iceland
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Orbital-optimized density functional calculations can reproduce absorption spectra with surprising accuracy, but struggle with multi-configurational states.
OO density functional calculations can significantly improve the accuracy of excited state descriptions, addressing key limitations of TDDFT.
Traditional atomic basis sets can misrepresent dipole moments of Rydberg states, leading to significant inaccuracies even when excitation energies appear stable.
