The functions ⇢ e (R) and ⇢ p (R) represent the electronic and nuclear densities at the center of mass of the two particles denoted by R. Due to the significantly larger mass of the proton, R can be approximated by the proton's position. The parameters a = 2.35, b = 2.40 and c = 6.6 are chosen according to the functional formulation in Ref [10]. We have used the same development framework in Molpro 12 as for our previously published local density-fitted NEO-HF program. The most relevant feature in the case of NEO-DFT is that density fitting approximations are used for the electron-proton Coulomb coupling. The respective densities are approximated by a linear combination of auxiliary density fitting functions