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Error-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants.

Yannick J FranzkeRobert TreßTobias M PazderaFlorian Weigend
Published in: Physical chemistry chemical physics : PCCP (2019)
We present property-tailored all-electron relativistic Karlsruhe basis sets for the elements hydrogen to radon. The modifications described herein use at most four additional primitive basis functions and re-optimized contraction coefficients of the inner-most segment. Thus, the shielding constants are improved while maintaining the compactness of the basis set. A large set of 255 closed-shell molecules was used to assess the quality of the developed bases throughout the periodic table of elements.
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