Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Florian Weigenda  and  Reinhart Ahlrichsb 

 Author affiliations

aForschungszentrum Karlsruhe GmbH, Institut für Nanotechnologie, Postfach 3640, Karlsruhe, Germany
E-mail: florian.weigend@int.fzk.de
Fax: +49 7247 82 6368
Tel: +49 7247 82 6418

bUniversität Karlsruhe, Lehrstuhl für Theoretische Chemie, Institut für Physikalische Chemie, Postfach, Karlsruhe, Germany
E-mail: Reinhart.Ahlrichs@chemie.uni-karlsruhe.de
Fax: +49 721 608 7225
Tel: +49 721 608 7226

Abstract

Gaussian basis sets of quadruple zeta valence quality for Rb–Rn are presented, as well as bases of split valence and triple zeta valence quality for H–Rn. The latter were obtained by (partly) modifying bases developed previously. A large set of more than 300 molecules representing (nearly) all elements—except lanthanides—in their common oxidation states was used to assess the quality of the bases all across the periodic table. Quantities investigated were atomization energies, dipole moments and structure parameters for Hartree–Fock, density functional theory and correlated methods, for which we had chosen Møller–Plesset perturbation theory as an example. Finally recommendations are given which type of basis set is used best for a certain level of theory and a desired quality of results.

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http://sci-hub.tw/10.1039/B508541A