- Conference date: 25–30 September 2007
- Location: Corfu (Greece)
We propose a series of basis sets for systematically reducing the basis set error for calculating nuclear spin‐spin coupling constants. At the density functional level, the basis sets are derived from the previously proposed polarization consistent basis sets by augmentation with tight s‐, p‐, d‐ and f‐functions. The optimum exponents for the tight functions can be derived by a variational procedure, and the optimum exponents are sufficiently regular that a standard set of tight functions can be derived. Preliminary results at the coupled cluster level suggest that a similar sequence of optimum basis sets can be derived from the correlation consistent basis sets by augmentation with tight functions.
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