Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics

• Published in: Proceedings of the National Academy of Sciences - PNAS Vol. 114; no. 32; pp. 8487 - 8492
• Main Authors: Wang, Ying, Jin, Xinsheng, Yu, Haoyu S., Truhlar, Donald G., He, Xiao
• Format: Journal Article
• Language: English
• Published: United States National Academy of Sciences 08.08.2017; Proceedings of the National Academy of Sciences
• Subjects: Accuracy; chemical energetics; Chemical reactions; chemical structures; Condensed matter physics; Functionals; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Kohn-Sham density functional theory; Lattice parameters; Lattice theory; molecular thermochemistry; Optimization; Parameterization; Physical Sciences; Physics; Smoothness; Solid state physics; Test sets; molecular thermochemistry; solid-state physics; Kohn−Sham density functional theory; chemical energetics; chemical structures
• ISSN: 0027-8424; 1091-6490; 1091-6490
• DOI: 10.1073/pnas.1705670114

We present the revM06-L functional, which we designed by optimizing against a larger database than had been used for Minnesota 2006 local functional (M06-L) and by using smoothness restraints. The optimization strategy reduced the number of parameters from 34 to 31 because we removed some large terms that increased the required size of the quadrature grid and the number of self-consistent-field iterations. The mean unsigned error (MUE) of revM06-L on 422 chemical energies is 3.07 kcal/mol, which is improved from 3.57 kcal/mol calculated by M06-L. The MUE of revM06-L for the chemical reaction barrier height database (BH76) is 1.98 kcal/mol, which is improved by more than a factor of 2 with respect to the M06-L functional. The revM06-L functional gives the best result among local functionals tested for the noncovalent interaction database (NC51), with an MUE of only 0.36 kcal/mol, and the MUE of revM06-L for the solid-state lattice constant database (LC17) is half that for M06-L. The revM06-L functional also yields smoother potential curves, and it predicts more-accurate results than M06-L for seven out of eight diversified test sets not used for parameterization. We conclude that the revM06-L functional is well suited for a broad range of applications in chemistry and condensed-matter physics.