Relativistic effective potential SCF calculations of AgH and AuH

Relativistic effective potentials (REP) are now widely used in molecular electronic structure calculations. Tests of these REP are needed to assess their accuracy. This can now be done for AgH and AuH since Lee and McLean have published Dirac‐Fock calculations for these molecules. Comparative SCF calculations have been performed for two types of effective potential. Satisfactory agreement between the effective potential results and Dirac‐Fock values is found for spectroscopic constants and dipole moments, which supports the use of these potentials for heavy atom containing molecules.