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

TL;DR

This paper demonstrates that with proper Gaussian basis set choices, traditional methods can match the accuracy of multi-wavelet approaches in density functional theory, challenging prior claims of Gaussian limitations.

Contribution

It shows that Gaussian basis sets can achieve high accuracy comparable to multi-wavelet methods with proper selection, correcting previous assumptions.

Findings

Gaussian basis sets can match multi-wavelet accuracy with proper choice

Identified issues in multi-wavelet calculations affecting results

Challenges the notion that Gaussian basis sets are inherently problematic

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.