Abstract
There is no reliable intrinsic criterion which allows one to judge the quality of a computed quantum mechanical wavefunction with respect to a particular property. Even if one uses a good approximate solution of the many-electron Schrödinger equation, the numerical values of physical properties of molecules may exhibit errors which are hardly predictable from a priori arguments. This is not surprising if one considers the numerous approximations that are made even in calculations accounting for large portions of the electron correlation. The only practicable way to establish the degree of reliability of quantum chemical calculations seems to consist in systematic investigations of homologous or related molecules, where comparison with accurate experiments is possible for at least several members of a series.
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Meyer, W., Botschwina, P., Rosmus, P., Werner, HJ. (1980). Computed Physical Properties of Small Molecules. In: Bargon, J. (eds) Computational Methods in Chemistry. The IBM Research Symposia Series. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-3728-7_7
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DOI: https://doi.org/10.1007/978-1-4684-3728-7_7
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