科研之友
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摘要
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 similar to 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.
- 出版日期2016-8
- 单位中国地震局
