Diagnostics of molecular orbital quality
نویسندگان
چکیده
We discuss several measures of the quality of a molecular orbital. Each requires only that the orbital be associated with a well-defined Fock operator and is thus applicable to both Hartree–Fock and density functional orbitals. One of the measures, the g diagnostic, ranges from g = 0 (perfect) to g = p/2 (poor) and is conceptually simple. We illustrate its usefulness by applying it to a number of small atoms and ions.
منابع مشابه
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