T. Zeng, D. G. Fedorov, M. Klobukowski. Model core potentials for studies of scalar-relativistic effects and spin-orbit coupling at Douglas-Kroll level. 1. Theory and applications to Pb and Bi. /. Chem. Phys., 131 (2009) 124109. [Pg.708]

Pseudopotentials have been the subject of considerable attention in the last two decades, and they have been developed by a number of different groups. They are also the most widely used effective core potentials in chemical applications either for the study of chemical reactions or spectroscopy. A large variety of pseudopotentials are now available, and all the coupling schemes at the SCF step have been implemented four-component, two-component, and scalar relativistic along with spin-orbit pseudopotentials. However, it is well known that four-component calculations can (in the worst cases) be 64 times more expensive than in the non relativistic case. In addition, the small component of the Dirac wave function has little density in the valence region, and pseudopoten- [Pg.478]

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