Ground-state actinide chemistry with scalar-relativistic multiconfiguration pair-density functional theory

We have examined the performance of Multiconfiguration Pair-Density Functional Theory (MC-PDFT) for computing the ground-state properties of actinide species. Specifically, we focused on the properties of UN2 and various actinyl species. The properties obtained with MC-PDFT at the scalar-relativisti...

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Bibliographic Details
Published in:The Journal of chemical physics 2019-10, Vol.151 (13), p.134102
Main Authors: Adeyiga, Olajumoke, Suleiman, Olabisi, Dandu, Naveen K., Odoh, Samuel O.
Format: Article
Language:English
Subjects:
Chemical reactions
Density functional theory
Field theory
Organic chemistry
Perturbation theory
Properties (attributes)
Relativism
Relativistic effects
Relativistic theory
Self consistent fields
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