While significant effort has been invested in accurate computational methodologies for main group species, there has been much less focus upon f-block chemistry.  Here, DFT and <i>ab initio </i>single reference and multireference methodologies have been considered in conjunction with a variety of basis sets for the prediction of structural and energetic properties of several classes of lanthanide species in the common 3+ oxidation state, as well as in lower oxidation states. Routes to address relativistic effects have been considered, and possible composite strategies are addressed. The role of orbitals in bonding and the impact of the correlation of the subvalence upon thermochemical and photophysical properties are considered.<br/>

Strategies toward reliable, structural, and energetic properties for the heavy elements

251st National Meeting (2016)

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