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

Josefine H. Andersen, Kaushik D. Nanda, Anna I. Krylov, Sonia Coriani*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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 languageEnglish
JournalJournal of Chemical Theory and Computation
Volume18
Issue number3
Pages (from-to)1748–1764
Number of pages17
ISSN1549-9618
DOIs
Publication statusPublished - 2022

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