We discuss the ab initio calculation of all terms contributing to a magnetic circular dichroism (MCD) spectrum-i.e., A, B, and C terms-and give an overview of the most recent methods that have been introduced for calculating these different contributions. Among them, we highlight the use of the complex polarization propagator approach because it may give direct access to the A and B terms of MCD. We also briefly discuss how ab initio calculations for analyzing experimental MCD spectra can be used to gain insight into the electronic excited states of molecules.
|Journal||Wiley Interdisciplinary Reviews: Computational Molecular Science|
|Publication status||Published - 2012|
Kjærgaard, T., Coriani, S., & Ruud, K. (2012). Ab initio calculation of magnetic circular dichroism. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2(3), 443-455. https://doi.org/10.1002/wcms.1091