Solving the Dirac equation, using the large component anly, in a Dirac-type Slater orbital basis set.

E. van Lenthe, E.J. Baerends, J.G. Snijders

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

We solve the Dirac equation by solving the two-component energy-dependent equation for the large component that results from the elimination of the small component. This requires for every occupied orbital the diagonalization of a Hamiltonian. Advantages are, however, that these Hamiltonians are all bounded from below, unlike the Dirac Hamiltonian, and that only a basis set for the large component is needed. We use Dirac-type Slater orbitals, adapted from solutions to the hydrogen-like atom. This offers the perspective of performing relativistic calculations to the same accuracy as non-relativistic ones, with a comparable number of basis functions. © 1995 Elsevier Science B.V. All rights reserved.
Original languageEnglish
Pages (from-to)235-241
JournalChemical Physics Letters
Volume236
DOIs
Publication statusPublished - 1995

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