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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
Author(s) -
Haiduke Roberto L. A.,
Da Silva Albérico B. F.
Publication year - 2006
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20500
Subject(s) - gaussian , basis (linear algebra) , polynomial , generator (circuit theory) , fock space , mathematics , physics , mathematical analysis , mathematical physics , quantum mechanics , geometry , power (physics)
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