RELATIVISTIC SEPARABLE DUAL-SPACE GAUSSIAN PSEUDOPOTENTIALS FROM H TORN

We generalize the concept of separable dual-space Gaussian pseudopoten tials to the relativistic case. This allows us to construct this type of pseudopotential for the whole Periodic Table, and we present a comp lete table of pseudopotential parameters for all the elements from H t o Rn. The relativistic version of this pseudopotential retains all the advantages of its nonrelativistic version. It is separable by constru ction, it is optimal for integration on a real-space grid, it is highl y accurate, and, dye to its analytic form, it can be specified by a ve ry small number of parameters. The accuracy of the pseudopotential is illustrated by an extensive series of molecular calculations.