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- W4310259713 abstract "While the inclusion of the nonlocal correlation in fifth rung double hybrid functionals is definitely beneficial, one might rightfully ask whether its evaluation in the basis of Kohn-Sham (KS) orbitals has additional value compared to the use of Hartree-Fock reference orbitals (in a type of multilevel scheme). We have investigated this question for a very large and chemically diverse dataset, GMTKN55. We conclude that KS reference orbitals are undoubtedly beneficial, but the benefit is not as large as one might intuitively expect." @default.
- W4310259713 created "2022-11-30" @default.
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- W4310259713 date "2022-01-01" @default.
- W4310259713 modified "2023-10-06" @default.
- W4310259713 title "Does GLPT2 offer any actual benefit over conventional HF-MP2 in the context of double-hybrid density functionals?" @default.
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- W4310259713 doi "https://doi.org/10.1063/5.0119281" @default.
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