Gaussian basis sets for the rare earths
- 15 March 1980
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 72 (6) , 3727-3730
- https://doi.org/10.1063/1.439584
Abstract
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.Keywords
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