Abstract
Dirac-type functions (DTF) are proposed as basis set for the Dirac–Fock–Roothaan (DFR) SCF calculations on atoms. Expressions for all the matrix elements using DTF’s as basis set in DFR SCF formalism for atoms are also given. It is pointed out that the well-known Slater-type functions (STF) with noninteger principal quantum number are a special case of the DTF’s and that the matrix elements occurring in the DFR formalism for atoms using such STF’s as basis set can be easily derived from the corresponding matrix elements given in this paper.
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