Gaussian basis sets for the rare earths

作者：Hendrik Ubbo van Piggelen, W. C. Nieuwpoort, G.A. van der Velde · 发表于：The Journal of Chemical Physics · 年份：1980 · DOI：10.1063/1.439584 · 被引用次数：25 · 研究领域：Atomic and Molecular Physics、Advanced Chemical Physics Studies、Nuclear physics research studies

Extended Gaussian basis sets have been calculated for the neutral and trivalent rare earth atoms. The characteristics of these sets, which are available on request, are reported. The quality of the wave functions is discussed on the basis of a comparison of a number of calculated properties with those of numerical Hartree–Fock calculations. The agreement shown is very satisfactory.