Performance of relativistic effective core potentials in DFT calculations on actinide compounds.

Abstract

Density functional theory (DFT) calculations using relativistic effective core potentials (RECPs) have emerged as a robust and fast method of calculating the structural parameters and energy changes of the thermochemical reactions of actinide complexes. A comparative investigation of the performance of the Stuttgart small-core and large-core RECPs in DFT… (More)
DOI: 10.1021/jp909576w

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@article{Odoh2010PerformanceOR, title={Performance of relativistic effective core potentials in DFT calculations on actinide compounds.}, author={Samuel O Odoh and Georg Schreckenbach}, journal={The journal of physical chemistry. A}, year={2010}, volume={114 4}, pages={1957-63} }