Analytical gradients for electron-attached and ionized states for the algebraic-diagrammatic construction scheme for the electron propagator up to third order

• Verfasst von: Rehn, Dirk R. [VerfasserIn]
• Verfasst von: Fink, Andreas [VerfasserIn]
• Verfasst von: Dempwolff, Adrian [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: Analytical gradients for electron-attached and ionized states for the algebraic-diagrammatic construction scheme for the electron propagator up to third order
• Verf.angabe: Dirk R. Rehn, Andreas Fink, Adrian L. Dempwolff, Andreas Dreuw
• E-Jahr: 2024
• Jahr: 25 September 2024
• Umfang: 8 S.
• Fussnoten: Gesehen am 27.02.2025
• Weitere Titel: Titel des übergeordneten Special issue: Rodney J. Bartlett Festschrift
• Titel Quelle: Enthalten in: The journal of physical chemistry. A, Molecules, clusters, and aerosols
• Ort Quelle: Washington, DC : American Chemical Society, 1997
• Jahr Quelle: 2024
• Band/Heft Quelle: 128(2024), 40, special issue, Seite 8795-8802
• ISSN Quelle: 1520-5215
• DOI: doi:10.1021/acs.jpca.4c04435
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1918704104

Abstract

The derivation and implementation of analytical gradients for methods based on the non-Dyson algebraic diagrammatic construction for the electron propagator, IP-ADC and EA-ADC, up to the third order is presented. Using nuclear gradients, ground-state equilibrium structures for small open-shell systems are calculated. In addition, we investigated the performance of IP/EA-ADC methods for the calculation of adiabatic ionization potentials and electron affinities for medium-sized organic molecules.