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Intermediate state representation approach to physical properties of molecular electron-detached states - II. Benchmarking

The third-order algebraic-diagrammatic construction method for studies of electron detachment processes within the electron propagator framework [IP-ADC(3)] was extended to treat the properties of molecular states with a detached electron using the intermediate state representation (ISR) formalism....

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Bibliographische Detailangaben
Hauptverfasser: Dempwolff, Adrian (VerfasserIn) , Paul, Alexander C. (VerfasserIn) , Belogolova, Alexandra M. (VerfasserIn) , Trofimov, Alexander B. (VerfasserIn) , Dreuw, Andreas (VerfasserIn)
Dokumenttyp: Article (Journal)
Sprache:Englisch
Veröffentlicht: 14 January 2020
In: The journal of chemical physics
Year: 2020, Jahrgang: 152, Heft: 2
ISSN:1089-7690
DOI:10.1063/1.5137794
Online-Zugang:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/1.5137794
Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/1.5137794
Volltext
Verfasserangaben:Adrian L. Dempwolff, Alexander C. Paul, Alexandra M. Belogolova, Alexander B. Trofimov, and Andreas Dreuw
Beschreibung
Zusammenfassung:The third-order algebraic-diagrammatic construction method for studies of electron detachment processes within the electron propagator framework [IP-ADC(3)] was extended to treat the properties of molecular states with a detached electron using the intermediate state representation (ISR) formalism. The second-order ISR(2) equations for the one-particle (transition) density matrix have been derived and implemented as an extension of the IP-(U)ADC(3) method available in the Q-CHEM program. As a first systematic test of the present IP-(U)ADC(3)/ISR(2) method, the dipole moments of various electronic states of closed- and open-shell molecules have been computed and compared to full configuration interaction (FCI) results. The present study employing FCI benchmarks also provides the first rigorous estimates for the accuracy of electron detachment energies obtained using the IP-ADC(3) method.
Beschreibung:Gesehen am 14.04.2020
Beschreibung:Online Resource
ISSN:1089-7690
DOI:10.1063/1.5137794

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