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

Jan M. L. Martin, Golokesh Santra
2021-02-24

SCID:  54.1/zmt7nhsm
-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.
Publication Details
Publication Date
2021-02-24
Journal
Publisher
ISSN
Access Type
Author Information
Authors
Jan M. L. Martin
Golokesh Santra
Explore More Research
Use the citation graph to discover related papers and expand your research horizons.
Click any node to explore
Download PDF
100%