Relativistic correlating basis sets for the sixth-period d-block atoms from Lu to Hg

Contracted Gaussian-type function sets to describe valence correlation are developed for the sixth-period d-block atoms Lu through Hg. A segmented contraction scheme is employed for their compactness and efficiency. Contraction coefficients and exponents are determined by minimizing the deviation fr...

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Bibliographic Details
Published in:The Journal of chemical physics 2004-04, Vol.120 (14), p.6408-6413
Main Authors: Osanai, You, Noro, Takeshi, Miyoshi, Eisaku, Sekiya, Masahiro, Koga, Toshikatsu
Format: Article
Language:English
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Summary:Contracted Gaussian-type function sets to describe valence correlation are developed for the sixth-period d-block atoms Lu through Hg. A segmented contraction scheme is employed for their compactness and efficiency. Contraction coefficients and exponents are determined by minimizing the deviation from accurate natural orbitals generated from configuration interaction calculations, in which relativistic effects are incorporated through the third-order Douglas-Kroll approximation. The present basis sets yield more than 99% of atomic correlation energies predicted by accurate natural orbital sets of the same size. Relativistic model core potential calculations with the present correlating sets give the spectroscopic constants of the AuH molecule in excellent agreement with experimental results.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1665395