What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite

For the large and chemically diverse GMTKN55 benchmark suite, we have studied performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure hybrid GGA meta-GGA exchange-correlation (XC) functionals (PBE, BLYP, TPSS, SCAN) as a function percentage HF exchange in hybrid. The D4 empirical dispersion correction has been added throughout. subsets dominated by dynamical correlation -- particularly noncovalent interaction HF-DFT is highly beneficial, at low percentages. with significant static (i.e., where Hartree-Fock determinant not good zero-order wavefunction), may do more harm than good. While series show optima or near 37.5% 3/8) all four XC consistent Grimme's proposal PBE38 HF-BnLYP-D4, HF-PBEn-D4, HF-TPSSn-D4 exhibit minima nearer 25% 1/4). Intriguingly, HF-SCANn-D4, minimum 10%, but weighted mean absolute error (WTMAD2) only barely lower that HF-SCAN-D4 post-HF step meta-GGA). latter becomes an attractive option, slightly costly Hartree-Fock, devoid adjustable parameters other three correction. Moreover, its WTMAD2 surpassed M06-2X combinatorically optimized range-separated hybrids wB97X-V wB97M-V.