Basis set representation of the electron density at an atomic nucleus.
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.
Laboratorium für Physikalische Chemie, ETH Zurich, Wolfgang-Pauli-Str. 10, CH-8093 Zurich, Switzerland.
Remigius
R
Mastalerz
Per-Olof
PO
Widmark
Björn Olof
BO
Roos
Roland
R
Lindh
Markus
M
Reiher