UV-vis spectra from time-independent DFT

Abstract

Quantum Chemistry Theoretical chemistry methods used to simulate electronic absorption properties, such as time-dependent density functional theory (TD-DFT), are usually applicable only to small- or medium-size systems because of their unfavorable scaling behavior. Chan and Hirao propose an orbital energy-based approximation scheme aimed to accurately simulate ultraviolet-visible (UV-vis) spectra using a lower-cost conventional (time-independent) version of DFT. Their proposed approach demonstrates reliable performance across an extensive range of examples, from small organic molecules to large metal-organic frameworks with electrochromic properties. Its accuracy is comparable to TD-DFT but is achieved with just two single-point conventional DFT calculations. J. Phys. Chem. Lett. 11 , 7882 (2020).