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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Veröffentlicht in:The Journal of chemical physics 2021-03, Vol.154 (10), p.104117-104117
Hauptverfasser: Dempwolff, Adrian L., Belogolova, Alexandra M., Trofimov, Alexander B., Dreuw, Andreas
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container_end_page 104117
container_issue 10
container_start_page 104117
container_title The Journal of chemical physics
container_volume 154
creator Dempwolff, Adrian L.
Belogolova, Alexandra M.
Trofimov, Alexander B.
Dreuw, Andreas
description 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 Ŝz-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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subjects Affinity
Benchmarks
Configuration interaction
Dipole moments
Electrons
Perturbation theory
Physical properties
Physics
Representations
Thymine
title Intermediate state representation approach to physical properties of molecular electron-attached states: Theory, implementation, and benchmarking
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