Understanding the of binding selectivity of lanthanides and actinides system is crucial for nuclear forensics, designing separation agents, and understanding spectra. Theoretical predications predictions and computational protocols often are determined that include that include effects from relativity, spin-orbit coupling, and core correlation are shown. Various computational methodologies ranging from ab initio and DFT including single- and multi-reference and relativistic effects in lanthanide- and actinide-containing compounds will be presented with focus on level of theory dependence and computational cost are used to understand the dependence of the predicated results along with effects do to basis set choice.    <br/>

Computational protocol for binding selectivity of lanthanide and actinide systems

2019 Fall National Meeting

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