The problem of the necessity for the inclusion of d orbitals in a computational basis set is discussed, with emphasis placed on the symmetry of the system under consideration. The distinction between qualitative and quantitative necessity for such inclusion is drawn on the basis of symmetry and illustrative examples, both computational and conceptual, for several simple systems are presented.
|Number of pages||7|
|Journal||Journal of the American Chemical Society|
|Publication status||Published - 1977|
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