The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules: efficient implementation and benchmarking
The implementation of an efficient program of the algebraic diagrammatic construction method for the polarisation propagator in third-order perturbation theory (ADC(3)) for the computation of excited states is reported. The accuracies of ADC(2) and ADC(3) schemes have been investigated with respect...
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| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
13 August 2014
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| In: |
The journal of chemical physics
Year: 2014, Jahrgang: 141, Heft: 6 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4892418 |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1063/1.4892418
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| Verfasserangaben: | Philipp H.P. Harbach, Michael Wormit, and Andreas Dreuw |
| Zusammenfassung: | The implementation of an efficient program of the algebraic diagrammatic construction method for the polarisation propagator in third-order perturbation theory (ADC(3)) for the computation of excited states is reported. The accuracies of ADC(2) and ADC(3) schemes have been investigated with respect to Thiel's recently established benchmark set for excitation energies and oscillator strengths. The calculation of 141 vertical excited singlet and 71 triplet states of 28 small to medium-sized organic molecules has revealed that ADC(3) exhibits mean error and standard deviation of 0.12 ± 0.28 eV for singlet states and −0.18 ± 0.16 eV for triplet states when the provided theoretical best estimates are used as benchmark. |
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| Beschreibung: | Gesehen am 15.12.2017 |
| Beschreibung: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4892418 |