The Elephant in the Room of Density Functional Theory Calculations

• Published in: The journal of physical chemistry letters Vol. 8; no. 7; pp. 1449 - 1457
• Main Authors: Jensen, Stig Rune, Saha, Santanu, Flores-Livas, José A, Huhn, William, Blum, Volker, Goedecker, Stefan, Frediani, Luca
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 06.04.2017
• Subjects: Chemistry: 440; Kjemi: 440; Matematikk og Naturvitenskap: 400; Mathematics and natural science: 400; VDP

Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with an unprecedented and guaranteed μHartree accuracy. These quasi-exact references allow us to quantify the accuracy of st...