1. Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory
- Author
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Faber, Rasmus, Ghidinelli, Simone, Hättig, Christof, and Coriani, Sonia
- Subjects
Physics - Computational Physics ,Physics - Chemical Physics - Abstract
A computational expression for the Faraday A 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., Comment: Submitted to J. Chem. Phys. on May 10, 2020
- Published
- 2020