Error-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants†,10.1039/C9CP02382H

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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. Franzke,Robert Treß,Tobias M. Pazdera,Florian Weigend

Physical Chemistry Chemical Physics Pub Date : 07/04/2019 00:00:00 , DOI:10.1039/C9CP02382H

Abstract

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.