Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator
For the calculation of adiabatic singlet-triplet gaps (STG) in diradicaloid systems the spin-flip (SF) variant of the algebraic diagrammatic construction (ADC) scheme for the polarization propagator in third order perturbation theory (SF-ADC(3)) has been applied. Due to the methodology of the SF app...
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| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
22 August 2016
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| In: |
The journal of chemical physics
Year: 2016, Jahrgang: 145, Heft: 8 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4961298 |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1063/1.4961298 Verlag, Volltext: http://aip.scitation.org/doi/abs/10.1063/1.4961298 
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| Verfasserangaben: | Daniel Lefrancois, Dirk R. Rehn, and Andreas Dreuw |
| Zusammenfassung: | For the calculation of adiabatic singlet-triplet gaps (STG) in diradicaloid systems the spin-flip (SF) variant of the algebraic diagrammatic construction (ADC) scheme for the polarization propagator in third order perturbation theory (SF-ADC(3)) has been applied. Due to the methodology of the SF approach the singlet and triplet states are treated on an equal footing since they are part of the same determinant subspace. This leads to a systematically more accurate description of, e.g., diradicaloid systems than with the corresponding non-SF single-reference methods. |
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| Beschreibung: | Gesehen am 06.12.2017 |
| Beschreibung: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4961298 |