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- W4242024500 endingPage "4224" @default.
- W4242024500 startingPage "4211" @default.
- W4242024500 abstract "Our recently presented range-separated (RS) double-hybrid (DH) time-dependent density functional approach [J. Chem. Theory Comput. 17, 927 (2021)] is combined with spin-scaling techniques. The proposed spin-component-scaled (SCS) and scaled-opposite-spin (SOS) variants are thoroughly tested for almost 500 excitations including the most challenging types. This comprehensive study provides useful information not only about the new approaches but also about the most prominent methods in the DH class. The benchmark calculations confirm the robustness of the RS-DH ansatz, while several tendencies and deficiencies are pointed out for the existing functionals. Our results show that the SCS variant consistently improves the results, while the SOS variant preserves the benefits of the original RS-DH method reducing its computational expenses. It is also demonstrated that, besides our approaches, only the nonempirical functionals provide balanced performance for general applications, while particular methods are only suggested for certain types of excitations." @default.
- W4242024500 created "2022-05-12" @default.
- W4242024500 creator A5012801141 @default.
- W4242024500 creator A5027116899 @default.
- W4242024500 date "2021-06-21" @default.
- W4242024500 modified "2023-10-15" @default.
- W4242024500 title "Spin-Scaled Range-Separated Double-Hybrid Density Functional Theory for Excited States" @default.
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