title: Assessment of the Accuracy of the Bethe-Salpeter (BSE/GW) Oscillator Strengths.
abstract: Aiming to assess the accuracy of the oscillator strengths determined at the BSE/GW level, we performed benchmark calculations using three complementary sets of molecules. In the first, we considered ∼80 states in Thiel's set of compounds and compared the BSE/GW oscillator strengths to recently determined ADC(3/2) and CC3 reference values. The second set includes the oscillator strengths of the low-lying states of 80 medium to large dyes for which we have determined CC2/aug-cc-pVTZ values. The third set contains 30 anthraquinones for which experimental oscillator strengths are available. We find that BSE/GW accurately reproduces the trends for all series with excellent correlation coefficients to the benchmark data and generally very small errors. Indeed, for Thiel's sets, the BSE/GW values are more accurate (using CC3 references) than both CC2 and ADC(3/2) values on both absolute and relative scales. For all three sets, BSE/GW errors also tend to be nicely spread with almost equal numbers of positive and negative deviations as compared to reference values.
authors.affiliation: CEISAM Laboratory-UMRS CNR 6230, University of Nantes , 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France.|Institut Universitaire de France , 1 rue Descartes, 75005 Paris Cedex 5, France.
authors.forename: Denis
authors.initials: D
authors.lastname: Jacquemin
authors.affiliation: Institute for Nanoscience and Cryogenics (INAC), SP2M/L_Sim , CEA/UJF Cedex 09, 38054 Grenoble, France.
authors.forename: Ivan
authors.initials: I
authors.lastname: Duchemin
authors.affiliation: CEISAM Laboratory-UMRS CNR 6230, University of Nantes , 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France.
authors.forename: Aymeric
authors.initials: A
authors.lastname: Blondel
authors.forename: Xavier
authors.initials: X
authors.lastname: Blase