Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator

• Verfasst von: Lefrancois, Daniel [VerfasserIn]
• Verfasst von: Rehn, Dirk R. [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator
• Verf.angabe: Daniel Lefrancois, Dirk R. Rehn, and Andreas Dreuw
• Fussnoten: Gesehen am 06.12.2017
• Titel Quelle: Enthalten in: The journal of chemical physics
• Jahr Quelle: 2016
• Band/Heft Quelle: 145(2016,8) Artikelnummer 084102, 8 Seiten
• ISSN Quelle: 1089-7690
• DOI: doi:10.1063/1.4961298
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1566106117

Abstract

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.