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Universal Gaussian basis set for relativistic calculations on atoms and molecules

✍ Scribed by G.L. Malli; A.B.F. Da Silva; Yasuyuki Ishikawa

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 323 KB
Volume: 201
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85030-r

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✦ Synopsis

A universal Gaussian basis set is developed for ab initio relativistic Dirac-Fock calculations on atoms and molecules. The results of the matrix Dirac-Fock-Coulomb and Dirac-Fock-Breit self-consistent field calculations using the universal Gaussian basis set are presented for the atoms, He (Z=2) through Xe (Z= 54). The total Dirac-Fock-Coulomb energies calculated with the relativistic universal Gaussian basis set are in excellent agreement with the corresponding energies obtained by the numerical finite difference Dirac-Fock method. The computed Breit interaction energies are convergent to at least five figures for all the systems studied.

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