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Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments

submitted on 09.01.2021, 07:31 and posted on 11.01.2021, 12:42 by Jun-Bo Lu, David Cantu, Cong-Qiao Xu, Manh-Thuong Nguyen, Han-Shi Hu, Vassiliki-Alexandra Glezakou, Roger Rousseau, Jun Li
We have developed a new set of norm-conserving pseudopotentials and companion Gaussian basis sets for the actinide (An) series (Ac - Lr) using the Goedecker, Teter and Hutter (GTH) formalism with the Perdew, Burke and Ernzerhof (PBE) exchange-correlation functional of generalized gradient approximation (GGA). To test the accuracy and reliability of the newly parameterized An-GTH pseudopotentials and basis sets, a variety of benchmarks on actinide-containing molecules are carried out and compared to all-electron and available experimental results. The new pseudopotentials include both medium- ([Xe]4f14) and large-core ([Xe]4f145d10) options that have successfully reproduced structures and energetics, particularly redox processes. The medium-core size set, in particular, reproduce all-electron calculations over multiple oxidation states from 0 to VII, whereas the large-core set is suitable only for the early series elements and low oxidation states. The underlying reason for these transferability issues are discussed in detail. This work fills a critical void in the literature for studying the chemistry of 5f-block elements in condensed phase.


National Natural Science Foundation of China (Nos. 22033005 and 21590792)

Vice Presidency for Research and Innovation, and the College of Engineering, of the University of Neveda, Reno

Pacific Northwest National Laboratory (PNNL) directed research and development for the chemistry of molten salt reactor (CheMSR) agile initiative

US department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division


Email Address of Submitting Author


Tsinghua university



ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest