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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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Bibliographic Details
Main Authors: Dempwolff, Adrian (Author) , Belogolova, Alexandra M. (Author) , Trofimov, Alexander B. (Author) , Dreuw, Andreas (Author)
Format: Article (Journal)
Language:English
Published: 10 March 2021
In: The journal of chemical physics
Year: 2021, Volume: 154, Issue: 10, Pages: 1-17
ISSN:1089-7690
DOI:10.1063/5.0043337
Online Access: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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Author Notes:Adrian L. Dempwolff, Alexandra M. Belogolova, Alexander B. Trofimov, and Andreas Dreuw
Description
Summary: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.
Item Description:Gesehen am 27.04.2021
Physical Description:Online Resource
ISSN:1089-7690
DOI:10.1063/5.0043337

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