How Large is the Elephant in the Density Functional Theory Room?

Abstract

A recent paper compares density functional theory results for atomization energies and dipole moments using a multi-wavelet based method with traditional Gaussian basis set results, and concludes that Gaussian basis sets are problematic for achieving high accuracy. We show that by a proper choice of Gaussian basis sets they are capable of achieving essentially the same accuracy as the multi-wavelet approach, and identify a couple of possible problems in the multi-wavelet calculations.

References in corpus (1)

• The Elephant in the Room of Density Functional Theory Calculations

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