Intermediate state representation approach to physical properties of molecular electron-attached states: theory, implementation, and benchmarking
Computational schemes for comprehensive studies of molecular electron-attached states and the calculation of electron affinities (EAs) are formulated and implemented employing the intermediate state representation (ISR) formalism and the algebraic-diagrammatic construction approximation for the elec...
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| Hauptverfasser: | , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
10 March 2021
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| In: |
The journal of chemical physics
Year: 2021, Jahrgang: 154, Heft: 10, Pages: 1-17 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0043337 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0043337 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/5.0043337 
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| Verfasserangaben: | Adrian L. Dempwolff, Alexandra M. Belogolova, Alexander B. Trofimov, and Andreas Dreuw |
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| 520 | |a Computational schemes for comprehensive studies of molecular electron-attached states and the calculation of electron affinities (EAs) are formulated and implemented employing the intermediate state representation (ISR) formalism and the algebraic-diagrammatic construction approximation for the electron propagator (EA-ADC). These EA-ADC(n)/ISR(m) schemes allow for a consistent treatment of not only electron affinities and pole strengths up to third-order of perturbation theory (n = 3) but also one-electron properties of electron-attached states up to second order (m = 2). The EA-ADC/ISR equations were implemented in the Q-Chem program for ŜzŜz<math display="inline" overflow="scroll" altimg="eq-00001.gif"><msub><mrow><mi>Ŝ</mi></mrow><mrow><mi>z</mi></mrow></msub></math>-adapted intermediate states, allowing also open-shell systems to be studied using unrestricted Hartree-Fock references. For benchmarking of the EA-(U)ADC/ISR schemes, EAs and dipole moments of various electron-attached states of small closed- and open-shell molecules were computed and compared to full configuration interaction data. As an illustrative example, EA-ADC(3)/ISR(2) has been applied to the thymine-thymine (6-4) DNA photolesion. | ||
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