Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections

TL;DR

This paper introduces omegaM05-D, a new long-range corrected hybrid meta-GGA functional with dispersion corrections, demonstrating broad accuracy across thermochemistry, kinetics, and noncovalent interactions, supported by new benchmark databases.

Contribution

The paper develops a novel long-range corrected hybrid meta-GGA functional with empirical dispersion corrections, expanding the accuracy and applicability of density functional theory methods.

Findings

Accurate for thermochemistry, kinetics, and noncovalent interactions

Provides new benchmark databases for ionization potentials, electron affinities, and fundamental gaps

Demonstrates broad applicability across molecular properties

Abstract

We propose a long-range corrected hybrid meta-GGA functional, based on a global hybrid meta-GGA functional, M05 [Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005)], and empirical atom-atom dispersion corrections. Our resulting functional, omegaM05-D, is shown to be accurate for a very wide range of applications, such as thermochemistry, kinetics, noncovalent interactions, equilibrium geometries, frontier orbital energies, fundamental gaps, and excitation energies. In addition, we present three new databases, IP131 (131 ionization potentials), EA115 (115 electron affinities), and FG115 (115 fundamental gaps), consisting of experimental molecular geometries and accurate reference values, which will be useful in the assessment of the accuracy of density functional approximations.