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A relativistic ab initio model potential (AIMP) for Pt, Au, and Hg atoms has been developed using a relativistic scheme by eliminating small components (RESC) in which the 5p, 5d, and 6s electrons are treated explicitly. The quality of new RESC–AIMP has been tested by calculating the spectroscopic properties of the hydrides of these elements using the Hartree–Fock and coupled cluster with singles and doubles (CCSD) methods. The agreement with reference all-electron RESC calculations is excellent. The RESC–AIMP method is applied successfully in the investigation of the spectroscopic constants of Au2 and Hg2 using the CCSD method with a perturbative estimate of the contributions of triples. The ground state of Pt2 is also determined by RESC–AIMP with the second-order complete active space perturbation method. The results show that scalar relativistic effects on the valence properties are well described by the RESC–AIMP method. The effect on the basis set superposition error on the spectroscopic constants is...

The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian