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We decompose the energy error of any variational DFT calculation into acontribution due to the approximate functional and that due to the approximatedensity. Typically, the functional error dominates, but in many interestingsituations, the density-driven error dominates. Examples range fromcalculations of electron affinities to preferred geometries of ions andradicals in solution. In these abnormal cases, the DFT error can be greatlyreduced by using a more accurate density. A small orbital gap often indicates asubstantial density-driven error.

Understanding and reducing errors in density functional calculations