Fig. 1. (left) Decomposition error of the electron density of a single water molecule: evolution of the absolute percentage error depending on the choice of decomposition basis set. (right) Comparison of the density error made with the standard and the RI-auxiliary cc-pVQZ basis set (cyan and orange isosurfaces refer to an error of ±0.005 bohr−3). Reference density: PBE/cc-pVQZ.
