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The Strongly Constrained and Appropriately Normed (SCAN) functional is anon-empirical meta-generalized-gradient approximation (meta-GGA) functionalthat satisfies all the known constraints that a meta-GGA functional can, but italso exhibits a great degree of sensitivity to numerical grids. Its numericalcomplexities are amplified when used in Perdew-Zunger (PZ) self-interactioncorrection (SIC) which requires evaluating energies and potentials usingorbital densities that vary far more rapidly than spin densities. Recentregularization of the SCAN functional (rSCAN) simplifies numerical complexitiesof SCAN at the expense of violation of some exact constraints. To develop agood understanding of the performance of rSCAN and the effect of loss of anexact constraint at the limit of slowly varying density, we have compared itsperformance against SCAN for vibrational frequencies, infra-red and Ramanintensities of water clusters, electric dipole moments, spin magnetic momentsof a few molecular magnets, weak interaction energies of dimers, barrierheights of reactions, and atomization energies for benchmark sets of molecules.Likewise, we examined the performance of SIC-rSCAN using the PZ-SIC method bystudying atomic total energies, ionization potentials and electron affinities,molecular atomization energies, barrier heights, and dissociation and reactionenergies. We find that rSCAN requires a much less dense numerical grid andgives very similar results as SCAN for all properties examined with theexception of atomization energies which are somewhat worse in rSCAN. On theother hand, SIC-rSCAN gives marginally better performance than SIC-SCAN foralmost all properties studied in this work.

Comparison of regularized SCAN functional with SCAN functional with and without self-interaction for a wide-array of properties