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Department of Chemical and Pharmaceutical Sciences, University of Trieste, 34127 Trieste, Italy, 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.
Orbital-optimized DFT can now accurately model CO2 excited states and dissociation curves at a fraction of the computational cost of traditional multireference methods.
