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Issue 30, 2019
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Error-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants

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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.

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

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Publication details

The article was received on 26 Apr 2019, accepted on 03 Jul 2019 and first published on 04 Jul 2019


Article type: Paper
DOI: 10.1039/C9CP02382H
Phys. Chem. Chem. Phys., 2019,21, 16658-16664
  • Open access: Creative Commons BY license
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    Error-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants

    Y. J. Franzke, R. Treß, T. M. Pazdera and F. Weigend, Phys. Chem. Chem. Phys., 2019, 21, 16658
    DOI: 10.1039/C9CP02382H

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