Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory
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.
Keywords
Cite
@article{arxiv.2005.06190,
title = {Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory},
author = {Rasmus Faber and Simone Ghidinelli and Christof Hättig and Sonia Coriani},
journal= {arXiv preprint arXiv:2005.06190},
year = {2020}
}
Comments
Submitted to J. Chem. Phys. on May 10, 2020