Efficient yet accurate dispersion-corrected semilocal exchange-correlation functionals for non-covalent interactions.

The meta-generalized-gradient approximation (meta-GGA) of the exchange–correlation energy functional can provide appealing performance for the wide range of quantum chemistry and solid-state properties. So far, several meta-GGAs are proposed by fitting to the test sets or/and satisfying as many as known exact constraints. Although the density overlap is treated by meta-GGA functionals efficiently, for non-covalent interactions, a long-range dispersion correction is essential. In this work, we assess the benchmark performance of different variants of the Tao–Mo meta-GGA semilocal functional, i.e., TM [J. Tao and Y. Mo, Phys. Rev. Lett. 117, 073001 (2016)] and revTM [S. Jana, K. Sharma, and P. Samal, J. Phys. Chem. A 123, 6356 (2019)], with Grimme’s D3 correction for several non-covalent interactions, including hydrogen-bonded systems. We consider the zero, Becke–Johnson (BJ), and optimized power (OP) damping functions within the D3 method with both TM and revTM functionals. It is observed that the overall performance of the functionals gradually improved from zero to BJ and to OP damping. However, the constructed “OP” corrected (rev)TM + D3(OP) functionals perform considerably better compared to other well-known dispersion corrected functionals. Based on the accuracy of the proposed functionals, the future applicability of these methods is also discussed.