Theoretical and Computational Chemistry

Probing Molecular Chirality of Ground and Electronically Excited States in the UV-vis and X-ray Regimes: An EOM-CCSD Study

Authors

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.

Content

Thumbnail image of MS_EOMCCSD_CircularDichroism.pdf

Supplementary material

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