Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third order
We present an implementation of the B term of Magnetic Circular Dichroism (MCD) 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...
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| Main Authors: | , , , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
3 November 2022
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| In: |
The journal of chemical physics
Year: 2022, Volume: 157, Issue: 17, Pages: 1-14 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0123030 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0123030 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/5.0123030 
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| Author Notes: | Daniil A. Fedotov, Mikael Scott, Maximilian Scheurer, Dirk R. Rehn, Andreas Dreuw, and Sonia Coriani |
| Summary: | We present an implementation of the B term of Magnetic Circular Dichroism (MCD) 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 by using the Resolution-of-Identity Coupled-Cluster Singles and Approximate Doubles method, with literature Time-Dependent Density Functional Theory results, and with available experimental data. |
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| Item Description: | Gesehen am 16.01.2023 |
| Physical Description: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0123030 |