Gaussian form of effective core potential and response function basis set derived from Troullier-Martins pseudopotential : results for Ag and Au

We show that the Troullier-Martins scheme for constructing scalar-relativistic pseudopotentials on a particular density functional for plane-wave calculations can be applied in Gaussian-function based LCAO codes. As an example we consider the noble metals silver and gold and derive 11-electron relativistic effective core potentials, as well as a response function basis set generated by the method of Lippert et al. (J. Phys. Chem. 1996, 100, 6231). With several tests we demonstrate a better performance of these effective core potentials and basis sets as compared to non-DFT-based ECPs of equal quality.