Dirac-Fock-Breit self-consistent-field method: Gaussian basis-set calculations on many-electron atoms

Yasuyuki Ishikawa, Harry M. Quiney, and G. L. Malli
Phys. Rev. A 43, 3270 – Published 1 April 1991
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Abstract

The self-consistent-field treatment of the frequency-independent Breit interaction is reviewed with applications to many-electron atoms. The implementation of the matrix Dirac-Fock-Breit self-consistent-field procedure is presented for Gaussian-type basis sets that show no near-linear dependency problem. The matrix Dirac-Fock-Breit procedure has the advantage over the finite-difference approach that it does not complicate the self-consistent-field procedure in basis-set expansion calculations. Basis sets of even- and well-tempered Gaussian functions were used to expand the large and small components of Dirac four-spinors. Expressions are derived for evaluating the matrix elements of the Dirac-Fock-Breit equations. Calculations done on rare-gas atoms He, Ne, Ar, Kr, and Xe and alkaline-earth metals Be, Mg, Ca, and Sr are presented.

  • Received 29 October 1990

DOI:https://doi.org/10.1103/PhysRevA.43.3270

©1991 American Physical Society

Authors & Affiliations

Yasuyuki Ishikawa

  • Department of Chemistry and The Chemical Physics Program, University of Puerto Rico, Rio Piedras, Puerto Rico 00931

Harry M. Quiney

  • Department of Theoretical Chemistry, University of Oxford, 1 South Parks Road, Oxford OX1 3TG, England

G. L. Malli

  • Department of Chemistry, Simon Fraser University, Burnaby, British Columbia, Canada V5A 1S6

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Vol. 43, Iss. 7 — April 1991

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