Progress in correlation consistent basis sets for heavy elements – from transition metals to transactinides
Kirk A. Peterson
Department of Chemistry, Washington State University, Pullman, WA 99164 4630
E-mail: kipeters@wsu.edu
Estimating complete basis set (CBS) limits of electronic structure calculations via extrapolation of energies obtained using sequences of Gaussian basis sets can be traced back to the early work of Ruedenberg and co-workers in the context of even-tempered basis sets. In the case of molecular correlated calculations, the correlation consistent basis sets originally developed by Dunning are now the de facto standard for accurate CBS extrapolations. The availability of these basis sets are the cornerstone of nearly all composite ab initio thermochemistry and spectroscopy methodologies in use today. Over the last several years, these basis sets have been extended to nearly the entire periodic table, including transition metals, rare earths, actinides, and a few transactinide elements. In addition to discussing the strategies for their construction, both for relativistic all-electron basis sets and those involving relativistic pseudopotentials/effective core potentials, particular emphasis will be given on demonstrating their use in the Feller-PetersonDixon composite thermochemistry method. This work is supported by the U.S. DOE Office of Science, Basic Energy Sciences (BES), under the Heavy Element Chemistry Program.