Electronic structure-based studies for modeling heavy element chemistry are dominated by density functional theory primarily due to the need to describe electron correlation for such a large number of electrons and the smaller associated computational cost relative to those of ab initio correlated methods. For many energetic properties, however, DFT results in less accurate predictions than ab initio correlated methods. In this effort, a comparison of methods for the prediction of dissociation energies is provided, as are suggested routes to address electron correlation and relativistic effects.

Ab initio approaches for the predictions of energetic properties of lanthanides

247th National Meeting (2014)

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