Gauge effects in local hybrid functionals evaluated for weak interactions and the GMTKN30 test set

We have recently demonstrated how gauge effects influence the potential-energy curves of the argon dimer, and other quantities depending on ‘non-physical’ Pauli repulsions introduced by incompatible gauges of (semi-)local and exact-exchange energy densities .

Introduction of suitable calibration functions depending only on semi-local quantities allowed to correct for these deficiencies and suggested ways to obtain more accurate local hybrid functionals beyond the local spin density approximation (LSDA) exchange-energy density. Here we extend the study of the gauge problem by comparing a number of uncalibrated and calibrated local hybrids for (1) the potential-energy curves of further noble-gas dimers and (2) for the entire GMTKN30 test set and its individual subsets.