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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

✍ Scribed by Roberto L. A. Haiduke; Albérico B. F. Da Silva

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
166 KB
Volume
27
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

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 30__s__27__p__17__d__11__f__. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2006

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