Looking at Benchmarks for Density Functional Calculations


Pascal Pernot
Institut de Chimie Physique, UMR8000 CNRS, Université Paris-Saclay, F-91405, Orsay
Andreas Savin
Laboratoire de Chimie Théorique, CNRS and UPMC Université Paris 06, Sorbonne University, F- 75252


Benchmarks presenting the accuracy of computational methods tend to replace personal experience and study in their choice. This has the advantage of being adapted to the huge amount of computational material produced through easily available programs, but hide a series of pitfalls. In particular, a more careful look at the benchmark is needed than just looking at summarizing numbers like the mean absolute error.

March 8, 2022