Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz
For the investigation of molecular systems with electronic ground states exhibiting multi-reference character, a spin-flip (SF) version of the algebraic diagrammatic construction (ADC) scheme for the polarization propagator up to third order perturbation theory (SF-ADC(3)) is derived via the interme...
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| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
28 September 2015
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| In: |
The journal of chemical physics
Year: 2015, Jahrgang: 143, Heft: 12 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4931653 |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1063/1.4931653 Verlag, Volltext: http://aip.scitation.org/doi/full/10.1063/1.4931653 
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| Verfasserangaben: | Daniel Lefrancois, Michael Wormit, and Andreas Dreuw |
| Zusammenfassung: | For the investigation of molecular systems with electronic ground states exhibiting multi-reference character, a spin-flip (SF) version of the algebraic diagrammatic construction (ADC) scheme for the polarization propagator up to third order perturbation theory (SF-ADC(3)) is derived via the intermediate state representation and implemented into our existing ADC computer program adcman. The accuracy of these new SF-ADC(n) approaches is tested on typical situations, in which the ground state acquires multi-reference character, like bond breaking of H2 and HF, the torsional motion of ethylene, and the excited states of rectangular and square-planar cyclobutadiene. Overall, the results of SF-ADC(n) reveal an accurate description of these systems in comparison with standard multi-reference methods. Thus, the spin-flip versions of ADC are easy-to-use methods for the calculation of “few-reference” systems, which possess a stable single-reference triplet ground state. |
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| Beschreibung: | Gesehen am 11.12.2017 |
| Beschreibung: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4931653 |