The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules

• Verfasst von: Harbach, Philipp H. P. [VerfasserIn]
• Verfasst von: Wormit, Michael [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules
• Titelzusatz: efficient implementation and benchmarking
• Verf.angabe: Philipp H.P. Harbach, Michael Wormit, and Andreas Dreuw
• E-Jahr: 2014
• Jahr: 13 August 2014
• Umfang: 17 S.
• Fussnoten: Gesehen am 15.12.2017
• Titel Quelle: Enthalten in: The journal of chemical physics
• Ort Quelle: Melville, NY : American Institute of Physics, 1933
• Jahr Quelle: 2014
• Band/Heft Quelle: 141(2014,17) Artikelnummer 064113, 17 Seiten
• ISSN Quelle: 1089-7690
• DOI: doi:10.1063/1.4892418
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1566416906

Abstract

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.