Abstract
Sequences of basis sets can be constructed so as to approach the ‘infinite basis set limit’ in molecular electronic structure calculations. Extrapolation procedures can also be devized to provide accurate values of this limit. However, some care is required since the ‘infinite basis set limit’ may not correspond to the limit supported by a complete basis set. Extrapolation procedures can then lead to limiting values, which are not estimates of the exact solutions.
Published Version
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