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XYG3-type doubly hybrid approximations (xDH) have gained a widespreadrecognition for their accuracy in describing a diverse range of chemical andphysical interactions. However, a recent study (J. Phys. Chem. 2021, 12,800-807) has highlighted the limitation of xDH methods in calculating thedissociation of the NaCl molecule. This issue has been related to the densityand orbitals used for evaluating the energy in xDH methods, which are obtainedfrom lower-rung hybrid density functional approximations (DFAs) and displaysubstantial density errors in the dissociation limit. In this work, wesystematically investigate the influence of density on several challengingdatasets and find that the xDH methods are less sensitive to the density errorscompared to semi-local and hybrid DFAs. Furthermore, we demonstrate that theself-interaction corrected SCAN density offers superior accuracy compared tothe self-consistent SCAN density and Hartree-Fock (HF) density, as evidenced bythe charge analysis on the dissociation of heterodimers, such as NaCl and LiF.Building on these insights, we propose a 5-parameter xDH method using the SCANdensity and orbitals corrected by the PZ-SIC scheme. This new xDH@SCAN(SIC)method provides a balanced and accurate description across a wide range ofchallenging systems.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Improving XYG3-type Doubly Hybrid Approximation using Self-Interaction  Corrected SCAN Density and Orbitals via the PZ-SIC Framework: the  xDH@SCAN(SIC) Approach