Samzow, Reinhard; Hess, Bernd A.; Jansen, Georg:

Comment on Relativistic linear combination of Gaussian-type orbitals density-functional method based on a two-component formalism with external field projectors.

In: Journal of Chemical Physics (J.Chem.Phys.), Jg. 96 (1992) ; Nr. 8, S. 6320-6321
ISSN: 0021-9606
Zeitschriftenaufsatz / Fach: Chemie
Abstract:
A polemic. The leading order of the relativistic correction of P. Knappe and N. Roesch (ibid. 1990, 92, 1153) is in error by a factor of 2 as compared to the nonrelativistic limit of the Douglas-Knoll transformed no-pair Hamiltonian.

Dieser Eintrag ist freigegeben.