Theoretical Chemistry Accounts

, Volume 117, Issue 4, pp 491–500

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the actinides Ac–Lr

Authors

Regular Article

DOI: 10.1007/s00214-006-0175-4

Cite this article as:
Dyall, K.G. Theor Chem Acc (2007) 117: 491. doi:10.1007/s00214-006-0175-4

Abstract

Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the actinide elements Ac–Lr. The basis sets include SCF exponents for the occupied spinors and for the 7p shell, exponents of correlating functions for the valence shells (5f, 6d and 7s) and the outer core shells (5d, 6s and 6p), and diffuse functions including functions for dipole polarization of the 5f shell. A finite nuclear size was used in all optimizations. Prescriptions are given for constructing contracted basis sets. The basis sets are available as an internet archive and from the Dirac program web site, http://dirac.chem.sdu.dk.

Keywords

Gaussian basis sets Relativistic basis sets Actinide elements Double zeta Triple zeta Quadruple zeta Correlating functions

Copyright information

© Springer-Verlag 2006