Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/102791
Type: Artigo de periódico
Title: Systematic Sequences Of Geometric Relativistic Basis Sets. I:s- And P-block Elements Up To Xe
Author: Gomes A.S.P.
Custodio R.
Visscher L.
Abstract: In this work a scheme for constructing systematic sequences of relativistic SCF basis sets at a reasonable computational cost is presented and applied to atoms of the s- and p-block up to Xe. This scheme, which couples simplex optimization and the use of geometric series given by four-term polynomial expressions for the logarithm of the exponents, allows for the construction of basis sets that exhibit very regular patterns of convergence to the numerical reference values of atomic total energies, spinor energies and radial expectation values. This regularity, together with the broad range of basis set sizes presented, enables these sets to be used as building blocks for basis sets applicable in both routine and benchmark relativistic calculations on atomic and molecular systems. © Springer-Verlag 2006.
Editor: 
Rights: fechado
Identifier DOI: 10.1007/s00214-006-0120-6
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-33646698008&partnerID=40&md5=a5de01cd3b1870226b12fe22f87f3925
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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