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Abstract
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 electronically 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.
Supplementary materials
Title
Probing Molecular Chirality of Ground and Electronically Excited States in the UV-vis and X-ray Regimes: an EOM-CCSD Study. Supplementary Information.
Description
Contains tables of raw spectral data, additional results, and figures, cartesian coordinates of all molecules considered
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