Systematic sequences of geometric relativistic basis sets. I: s- and p-block elements up to Xe

A.S.P. Gomes, R. Custodio, L. Visscher

Research output: Contribution to JournalArticleAcademicpeer-review

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.
Original languageEnglish
Pages (from-to)398-409
JournalTheoretical Chemistry Accounts
Volume115
Issue number5
DOIs
Publication statusPublished - 2006

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