Analytical gradients for electron-attached and ionized states for the algebraic-diagrammatic construction scheme for the electron propagator up to third order
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 syste...
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| Hauptverfasser: | , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
25 September 2024
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| In: |
The journal of physical chemistry. A, Molecules, clusters, and aerosols
Year: 2024, Jahrgang: 128, Heft: 40, Pages: 8795-8802 |
| ISSN: | 1520-5215 |
| DOI: | 10.1021/acs.jpca.4c04435 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1021/acs.jpca.4c04435
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| Verfasserangaben: | Dirk R. Rehn, Andreas Fink, Adrian L. Dempwolff, Andreas Dreuw |
| Zusammenfassung: | 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. |
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| Beschreibung: | Gesehen am 27.02.2025 |
| Beschreibung: | Online Resource |
| ISSN: | 1520-5215 |
| DOI: | 10.1021/acs.jpca.4c04435 |