Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory

Rasmus Faber, Simone Ghidinelli, C. Hättig, Sonia Coriani*

*Corresponding author for this work

Research output: Contribution to journalJournal article

Abstract

A computational expression for the Faraday 풜 term of magnetic circular dichroism (MCD) is derived within coupled cluster response theory and alternative computational expressions for the ℬ term are discussed. Moreover, an approach to compute the (temperature-independent) MCD ellipticity in the context of coupled cluster damped response is presented, and its equivalence with the stick-spectrum approach in the limit of infinite lifetimes is demonstrated. The damped response approach has advantages for molecular systems or spectral ranges with a high density of states. Illustrative results are reported at the coupled cluster singles and doubles level and compared to time-dependent density functional theory results.
Original languageEnglish
Article number114105
JournalJournal of Chemical Physics
Volume153
Issue number11
Number of pages9
ISSN0021-9606
DOIs
Publication statusPublished - 2020

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