Abstract
In transition metal complexes, the problem of selecting a balanced basis set is particularly important, since one may have to combine atoms of the first row and atoms of the third or fourth row of the periodic system of the elements. A critical evaluation is made of the different existing criteria for basis set balance, and a new proposal is made to use Δ E N as a quality label. Δ E is the energy difference between the numerical Hartree—Fock energy of a given atom, and the energy calculated by using the particular basis set under consideration; N is the number of electrons in the atom.
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