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.
Original language | English |
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Journal | Journal of Chemical Theory and Computation |
Volume | 18 |
Issue number | 3 |
Pages (from-to) | 1748–1764 |
Number of pages | 17 |
ISSN | 1549-9618 |
DOIs | |
Publication status | Published - 2022 |