To sign up for alerts, please log in first. If you need an account, pleaseregister here To support global research during the COVID-19 pandemic, AIP Publishing is making our content freely available to scientists who register on Scitation.To gain access, please log in or create an account and then click here to activate your free access. You must be logged in to Scitation to activate your free access. Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to HgAbstractAb initio effective core potentials (ECP’s) have been generated to replace the Coulomb, exchange, and core‐orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg. For the second and third transition series relative ECP’s have been generated which also incorporate the mass–velocity and Darwin relativistic effects into the potential. 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