Magnetic circular dichroism within the Algebraic Diagrammatic Construction scheme of the polarisation propagator up to third order

TL;DR

This paper develops and implements a method to compute magnetic circular dichroism spectra within the ADC framework, enabling accurate theoretical predictions and comparisons with experimental data for various molecules.

Contribution

It introduces the implementation of the B term of MCD within the ADC scheme and applies it to multiple molecular systems, comparing results with other computational and experimental data.

Findings

ADC-based MCD spectra agree well with experimental results.

The method provides a reliable computational approach for studying MCD.

Comparisons show ADC variants perform similarly to CC2 and TD-DFT.

Abstract

We present an implementation of the B term of Magnetic Circular Dichroism within the Algebraic Diagrammatic Construction (ADC) scheme of the polarization propagator and its Intermediate State Representation. As illustrative results, the MCD spectra of the ADC variants ADC(2), ADC(2)-x and ADC(3) of the molecular systems uracil, 2-thiouracil, 4-thiouracil, purine, hypoxanthine, 1,4-naphthoquinone, 9,10-anthraquinone and 1-naphthylamine, are computed and compared with results obtained using the Coupled-Cluster Singles and Approximate Doubles (CC2) method, literature TD-DFT results as well as with available experimental data.