Even-tempered Basis Sets in 4-component Quantum Chemical Calculations

Article type: Research Article

Authors: Fægri, Knut^{; 1; 2}

Affiliations: Laboratoire do Physique Quantique, IRSAMC, Universite Paul Sabatier, 118 Route de Narbonne, F - 31062 Toulouse CEDEX, France

Note: [1] [email protected].

Note: [2] Permanent address: Dept. of Chemistry, Univ. of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.

Abstract: Energy minimized even-tempered basis sets for 4-component relativistic quantum chemical calculations have been derived for Kr, Xe, and Rn. In order to reach the same accuracy as previously derived double zeta basis sets, a considerably larger number of functions is needed for the even-tempered sets. The even tempered sets are also unsuited for dual family type basis sets.

Keywords: Relativistic calulations, quantum chemistry, 4-component, basis sets, even-tempered

DOI: 10.3233/JCM-2002-23-406

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 2, no. 3-4, pp. 335-341, 2002