Abstract
A two-component Kramers restricted DK+MFSO approach is presented where both scalar and spin-orbit effects are employed in the spinor space formation. This approach is a computationally cheaper alternative to the four-component Dirac-Coulomb-(Gaunt/Breit) based methods.
Cite
CITATION STYLE
APA
Iliaš, M., Kellö, V., Visscher, L., & Schimmelpfennig, B. (2001). Inclusion of mean-field spin-orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties. Journal of Chemical Physics, 115(21), 9667–9674. https://doi.org/10.1063/1.1413510
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