A quality test for the Hartree‐Fock‐Roothaan SCF wave functions

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Abstract
A quality test for the SCF wave function based on separate examination of the one‐ and two‐electron contributions to the total energy is proposed. The test is applied to 12 different STO basis sets for the ground state of the Ni atom and its predictions compared with those deduced for the minimization of the total energy. The new test allows for a reduction in the cancellation of errors detected in some applications of the standard SCF procedure. Some relations between the quality of the basis set and its size and structure are discussed.
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