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Kinetic balance and variational bounds failure in the solution of the Dirac equation in a finite Gaussian basis set (1990)

Dyall, Kenneth G. ; Faegri, Knut, Jr.

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Publication Date: 2019-07-12

Description: The paper investigates bounds failure in calculations using Gaussian basis sets for the solution of the one-electron Dirac equation for the 2p1/2 state of Hg(79+). It is shown that bounds failure indicates inadequacies in the basis set, both in terms of the exponent range and the number of functions. It is also shown that overrepresentation of the small component space may lead to unphysical results. It is concluded that it is important to use matched large and small component basis sets with an adequate size and exponent range.

Keywords: ATOMIC AND MOLECULAR PHYSICS

Type: Chemical Physics Letters (ISSN 0009-2614); 174; 25-32

Format: text

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