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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.
Morgon N.H.
Haiduke R.L.A.
Barbosa R.C.
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.
Rights: fechado
Identifier DOI: 10.1002/qua.20555
Date Issue: 2005
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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