Magnetic circular dichroism within the Algebraic Diagrammatic Construction scheme of the polarisation propagator up to third order
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.
physics.chem-ph↗