Опубликована статья: Dempwolff A.L., Belogolova A.M., Trofimov A.B., Dreuw A. Intermediate state representation approach to physical properties of molecular electron-attached states: Theory, implementation, and benchmarking // Journal of Chemical Physics. – 2021. – V. 154. – Iss. 10. – P. 104117 (1-16). IF 3,488. Q1 (Q2) (РФФИ 19-33-90213, FZZE-2020-0025). 10.03.2021. DOI: 10.1063/5.0043337

Abstract: 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 Ŝ?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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