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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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Supplementary files

Article information


Submitted
26 Apr 2019
Accepted
03 Jul 2019
First published
04 Jul 2019

This article is Open Access

Phys. Chem. Chem. Phys., 2019,21, 16658-16664
Article type
Paper

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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