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New nonrelativistic and scalar-relativistic pseudopotentials for the second- and third-row transition metals have been developed. These improved Model Core Potentials were used in calculations for a variety of transition metal complexes to test their ability to reproduce experimental structures and vibrational frequencies.
We have recently developed new nonrelativistic and scalar-relativistic pseudopotentials for the first-row transition metal and several main-group elements. These improved Model Core Potentials were tested on a variety of transition metal complexes to determine their accuracy in reproducing electronic structures, bond lengths, and harmonic vibrational… (More)