Comparison of standard and damped response formulations of magnetic circular dichroism

Thomas Kjærgaard, Kasper Kristensen, Joanna Kauczor, Poul Jørgensen, Sonia Coriani, Andreas J. Thorvaldsen

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

We apply damped response theory to the phenomenon of magnetic circular dichroism (MCD), and we investigate how the numerical instability associated with the simulation of the MCD spectrum from individually calculated A and B terms for close lying states can be remedied by the use of damped response theory. We also present a method for calculating the Faraday A term, formulated as a double residue of the quadratic response function.
Original languageEnglish
Article number024112
JournalJournal of Chemical Physics
Volume135
Issue number2
ISSN0021-9606
DOIs
Publication statusPublished - 2011
Externally publishedYes

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