Basis set representation of the electron density at an atomic nucleus

Remigius Mastalerz, Per-Olof Widmark, Björn Roos, Roland Lindh, Markus Reiher

Research output: Contribution to journalArticlepeer-review

26 Citations (SciVal)


In this paper a detailed investigation of the basis set convergence for the calculation of relativistic electron densities at the position of finite-sized atomic nuclei is presented. The development of Gauss-type basis sets for such electron densities is reported and the effect of different contraction schemes is studied. Results are then presented for picture-change corrected calculations based on the Douglas-Kroll-Hess Hamiltonian. Moreover, the role of electron correlation, the effect of the numerical integration accuracy in density functional calculations, and the convergence with respect to the order of the Douglas-Kroll-Hess Hamiltonian and the picture-change-transformed property operator are studied. (C) 2010 American Institute of Physics. [doi:10.1063/1.3491239]
Original languageEnglish
Article number144111
JournalJournal of Chemical Physics
Issue number14
Publication statusPublished - 2010

Bibliographical note

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

Subject classification (UKÄ)

  • Theoretical Chemistry


Dive into the research topics of 'Basis set representation of the electron density at an atomic nucleus'. Together they form a unique fingerprint.

Cite this