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The superposition of atomic potentials (SAP) approach has recently been shownto be a simple and efficient way to initialize electronic structurecalculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, westudy the differences between effective potentials from fully numerical densityfunctional and optimized effective potential calculations for fixedconfigurations. We find that the differences are small, overall, and chooseexchange-only potentials at the local density approximation level of theorycomputed on top of Hartree-Fock densities as a good compromise. The differencesbetween potentials arising from different atomic configurations are also foundto be small at this level of theory.  Furthermore, we discuss the efficient Gaussian-basis implementation of SAPvia error function fits to fully numerical atomic radial potentials. The guessobtained from the fitted potentials can be easily implemented in anyGaussian-basis quantum chemistry code in terms of two-electron integrals. Fitscovering the whole periodic table from H to Og are reported fornon-relativistic as well as fully relativistic four-component calculations thathave been carried out with fully numerical approaches.

Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets