We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within a one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the framework of the Barnett-Coulson method. We discuss different types of integrals which naturally appear and reduce them to a few basic quantities which can be calculated recursively or purely numerically. Additionally, we consider evaluation of the STOs matrix elements involving the core polarization potentials and effective spin-orbit potentials. Construction of the STOs basis sets designed specifically for use with ECPs is discussed and differences in comparison with all-electron basis sets are briefly summarized. We verify the validity of the present approach by calculating excitation energies, static dipole polarizabilities, and valence orbital energies for the alkaline-earth metals (Ca, Sr, and Ba). Finally, we evaluate interaction energies, permanent dipole moments, and ionization energies for barium and strontium hydrides, and compare them with the best available experimental and theoretical data.

• Received 11 April 2017

DOI:https://doi.org/10.1103/PhysRevA.95.052504