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Norm-Conserving Pseudopotentials and Basis Sets Optimized for Lanthanide Molecules and Solid-State Compounds

preprint
revised on 21.09.2019 and posted on 26.09.2019 by Junbo Lu, David Cantu, Manh-Thuong Nguyen, Jun Li, Vassiliki-Alexandra Glezakou, Roger Rousseau
A complete set of pseudopotentials and corresponding basis sets for all lanthanide elements are presented based on the relativistic, norm-conserving, Gaussian-type pseudo potential protocol of Goedecker, Teter, and Hutter (GTH) within the generalized gradient approximation and exchange-correlation functional of Perdew, Burke, and Ernzerhof. The accuracy and reliability of our GTH pseudopotentials and companion basis sets optimized for lanthanides is illustrated by a series of test calculations on lanthanide-containing molecules and solid-state systems.

History

Email Address of Submitting Author

dcantu@unr.edu

Institution

University of Nevada, Reno

Country

United States of America

ORCID For Submitting Author

0000-0001-9584-5062

Declaration of Conflict of Interest

No conflict of interest

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