Theoretical Chemistry Accounts

, 131:1124

Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)

Regular Article

DOI: 10.1007/s00214-012-1124-z

Cite this article as:
Noro, T., Sekiya, M. & Koga, T. Theor Chem Acc (2012) 131: 1124. doi:10.1007/s00214-012-1124-z

Abstract

For the 54 atoms from H to Xe, compact yet accurate segmented Gaussian-type basis sets have been constructed for all electron calculations. Non-relativistic nZP (Sapporo-nZP) sets for Li–Xe and relativistic nZP (Sapporo-DK-nZP) sets for K–Xe are developed (n = D, T, Q), which efficiently incorporate valence and core electron correlations. Test calculations at the coupled-cluster level of theory are performed for spectroscopic constants of 12 hydrides of s- and d-block atoms and 12 diatomics of p-block atoms in their ground states. For all molecules, the calculated spectroscopic constants approach to the experimental values smoothly as the basis set quality increases.

Keywords

Segmented basis set Core–valence correlation Relativistic all electron calculation 

Copyright information

© Springer-Verlag 2012

Authors and Affiliations

  • Takeshi Noro
    • 1
  • Masahiro Sekiya
    • 2
  • Toshikatsu Koga
    • 3
  1. 1.Department of Chemistry, Faculty of ScienceHokkaido UniversitySapporoJapan
  2. 2.Department of Intercultural StudiesTomakomai Komazawa UniversityTomakomaiJapan
  3. 3.Applied Chemistry Research Unit, Graduate School of EngineeringMuroran Institute of TechnologyMuroranJapan

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