Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

Ab 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 inco... View More