These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
Norm-Conserving Pseudopotentials and Basis Sets Optimized for Lanthanide Molecules and Solid-State Compounds
preprintrevised on 21.09.2019, 18:20 and posted on 26.09.2019, 14:50 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.