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arXiv · 2111.01880

Does GLPT2 Offer Any Actual Benefit Over Conventional HF-MP2 In the Context of Double-Hybrid Density Functionals?

Golokesh Santra·Jan M. L. Martin
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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.

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Golokesh Santra, Jan M. L. Martin. 2021-11-02. Does GLPT2 Offer Any Actual Benefit Over Conventional HF-MP2 In the Context of Double-Hybrid Density Functionals?. https://doi.org/10.1063/5.0119281

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