Probing molecular chirality of ground and electronically excited states in the UV–vis and X-ray regimes: An EOM-CCSD study

J. A. Andersen, K. D. Nanda, A. I. Krylov, and S. Coriani
J. Chem. Theo. Comp.  18, 1748 – 1764 (2022)

We present several strategies for computing electronic circular dichroism (CD) spectra across different frequency ranges at the equation-of-motion coupled-cluster singles and doubles level of theory. CD spectra of both ground and electronic excited states are discussed. For selected cases, the approach is compared with coupled-cluster linear response results as well as time-dependent density functional theory. The extension of the theory to include the effect of spin–orbit coupling is presented and illustrated by calculations of X-ray CD spectra at the L edge.

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