A density functional theory test study on the N2 center dot center dot center dot He dimer

In the present contribution we report a study of the weakly bound van der W aals N-2-He molecule in the framework of the supermolecule approach. by mea ns of the PWPW and mPW1PW exchange-correlation functionals, using density f unctional theory local-spin-optimized atom-centered basis sets complemented with bond functions optimized at the mPW1PW level of theory. Calculations show that the mPW1PW functional using bond functions gives a realistic repr esentation of the interaction-energy potentials for this van der Waals dime r, comparable to reference Moller-Plesset perturbation theory calculations. In contrast, the PWPW functional is unable to describe the bonding propert ies of this system and all values of the bonding properties obtained at dif ferent geometries with this functional are considered out-of-scale compared with the rest of the calculations presented in this study.