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In a recent study [J. Chem. Theory Comput. 2021, 17, 1457-1468], some of usexamined the accuracy of magnetizabilities calculated with density functionalsrepresenting the local density approximation (LDA), generalized gradientapproximation (GGA), meta-GGA (mGGA) as well as global hybrid (GH) andrange-separated (RS) hybrid functionals by assessment against accuratereference values obtained with coupled-cluster theory with singles, doubles andperturbative triples [CCSD(T)]. Our study was later extended to local-hybrid(LH) functionals by Holzer et al. [J. Chem. Theory Comput. 2021, 17,2928-2947]; in this work, we examine a larger selection of LH functionals, alsoincluding range-separated LH (RSLH) functionals and strong-correlation LH(scLH) functionals. Holzer et al also studied the importance of the physicallycorrect handling of the magnetic gauge dependence of the kinetic energy density$(\tau)$ in mGGA calculations by comparing the Maximoff--Scuseria formulationof $\tau$ used in our aforementioned study to the more physical current-densityextension derived by Dobson. In this work, we also revisit this comparison witha larger selection of mGGA functionals. We find that the newly tested LH, RSLHand scLH functionals outperform all the functionals considered in the previousstudies. The various LH functionals afford the seven lowest mean absoluteerrors, while also showing remarkably small standard deviations and meanerrors. Most strikingly, the best two functionals are scLHs that also performremarkably well in cases with significant multiconfigurational character suchas the ozone molecule, which is traditionally excluded from the statisticalerror evaluation due to its large errors with common density functionals.

Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities