Benchmark test of a dispersion corrected revised Tao-Mo semilocal functional for thermochemistry, kinetics, and noncovalent interactions of molecules and solids

In the density functional theory, dispersion corrected semilocal approximations are often used to benchmark weekly interacting finite and extended systems. Here, the focus is on providing a broad overview of the performance of D3 dispersion corrected revised Tao-Mo (revTM) semilocal functionals [A. Patra et al., J. Chem. Phys. 153, 084 117 (2020)] for thermochemistry and kinetics of molecules, molecular crystals, ice polymorphs, metal-organic systems, atom/molecular adsorption on solids, water interacting with nano-materials, binding energies of layered materials, and properties of weekly and strongly bonded solids. We show that the most suitable optimized power function for the revTM functional needs a modification to make it suitable for properties related to the diverse nature of finite and extended systems. The present work is an extension of the previously proposed revTM+D3 method with the motivation to design and benchmark the dispersion corrected cost-effective method based on this semilocal approximation. We show that the revised revTM+D3 functional provides various general purpose molecular and solid properties with the closest to experimental findings than its predecessor. The present assessment and benchmarking can be practically useful for performing cost-effective method based simulations of various molecular and solid-state properties.

Automated summary

In this study, the performance of dispersion corrected revised Tao-Mo (revTM) semilocal functionals in various areas such as thermochemistry, different crystal structures, and metal-organic systems is reviewed. It is found that modifications are needed for the revTM function to adapt to the diverse properties of finite and extended systems. The revised revTM+D3 functional provides molecular and solid properties that are closer to experimental findings compared to its predecessor, making it a cost-effective method for simulations.