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On the use of Gaussian basis sets to solve the hartree—fock—dirac equation. I. Application to one-electron atomic systems

✍ Scribed by P.J.C. Aerts; W.C. Nieuwpoort

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
402 KB
Volume
113
Category
Article
ISSN
0009-2614

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✦ Synopsis

The solutions of the matrix representation of the Dirac equation obtained by expansion in Gaussian basis sets are examined. The basis sets consist of non-relativistically energy-optimized Cartesian Gaussians, properly balanced by a basis set constraint, or a generalized modified [a • p] representation. The quality of the solutions is illustrated by calculating the expectation values of various radial moments in addition to the energy eigenvalues. An expression is given for Gaussian contraction coefficients, consistent with the basis set constraint.

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