What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite
Golokesh Santra, Jan M. L. Martin
Abstract
-D4, the minimum is near 10%, but the weighted mean absolute error (WTMAD2) for GMTKN55 is only barely lower than that for HF-SCAN-D4 (i.e., where the post-HF step is a pure meta-GGA). The latter becomes an attractive option, only slightly more costly than pure Hartree-Fock, and devoid of adjustable parameters other than the three in the dispersion correction. Moreover, its WTMAD2 is only surpassed by the highly empirical M06-2X and by the combinatorially optimized empirical range-separated hybrids ωB97X-V and ωB97M-V.
Topics & Concepts
Hybrid functionalDensity functional theoryDispersion (optics)Maxima and minimaWave functionStatistical physicsMaximaPhysicsComputational chemistryMolecular physicsMaterials scienceChemistryAtomic physicsMathematicsQuantum mechanicsMathematical analysisArtPerformance artArt historyAdvanced Chemical Physics StudiesMachine Learning in Materials ScienceMolecular Junctions and Nanostructures