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|Type:||Artigo de evento|
|Title:||New Adapted Gaussian Basis Sets For The Relativistic Closed Shell Atoms From Helium To Barium Generated With The Generator Coordinate Dirac-fock Method|
|Author:||De Macedo L.G.M.|
Da Silva A.B.F.
|Abstract:||The generator coordinate Dirac-Fock (GCDF) method and the downhill simplex algorithm were applied to generate new adapted Gaussian basis sets for relativistic closed shell atoms from He (Z = 2) to Ba (Z = 56). These new basis sets have a size reduction of about 30% when compared to previous GCDF adapted basis sets, and are as compact as some corresponding nonrelativistic Gaussian basis sets. The truncation error is in a millihartree order of magnitude and the optimization scheme adopted here allowed the l and l+ relativistic symmetries to be different. © 2005 Wiley Periodicals, Inc.|
|Appears in Collections:||Artigos e Materiais de Revistas Científicas - Unicamp|
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