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Hoffmann, R. A wiki for the life sciences where authorship matters. Nature Genetics (2008)
 

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Accurate relativistic adapted Gaussian basis sets for Cesium through Radon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models.

Accurate relativistic adapted Gaussian basis sets (RAGBSs) from Cs (Z = 55) through Rn (Z = 86) without variational prolapse were developed by using the polynomial version of the Generator Coordinate Dirac-Fock method. The RAGBSs presented here can be used with any of two popular finite nucleus models, the uniform sphere and the Gaussian models. The largest RAGBS error is 4.5 mHartree for Radon with a size of 30s27p17d11f. (c) 2006 Wiley Periodicals, Inc. J Comput Chem, 2006.[1]

References

  1. Accurate relativistic adapted Gaussian basis sets for Cesium through Radon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models. Haiduke, R.L., Da Silva, A.B. Journal of computational chemistry. (2006) [Pubmed]
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