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

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.

arXiv comment4 pages, AIP Conference Proceedings, in press (ICCMSE-2021)

References in corpus (4)

• Van der Waals forces in density functional theory: perturbational long-range electron interaction corrections
• Empirical Double-Hybrid Density Functional Theory: A 'Third Way' In Between WFT and DFT
• Exploring Avenues Beyond Revised DSD Functionals: I. range separation, with xDSD as a special case
• Surprisingly Good Performance of XYG3 Family Functionals Using Scaled KS-MP3 Correlation

Cited by in corpus (2)

• Explicitly correlated double hybrid DFT: a comprehensive analysis of the basis set convergence on the GMTKN55 database
• A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database