J Phys Chem Lett 2021 May 7:4517-4529. Epub 2021 May 7.
Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.
Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear response time-dependent DFT (TDDFT) approach is, however, not effective at modeling many types of excited states, including (but not limited to) charge-transfer states, doubly excited states, and core-level excitations. In this perspective, we discuss state-specific orbital optimized (OO) DFT approaches as an alterative to TDDFT for electronic excited states. Read More