E. van Lenthe

TL;DR: In this article, potential-dependent transformations are used to transform the four-component Dirac Hamiltonian to effective two-component regular Hamiltonians, which already contain the most important relativistic effects, including spin-orbit coupling.

TL;DR: In this paper, a simple scaling of the ZORA one-electron Hamiltonian is shown to yield energies for the hydrogenlike atom that are exactly equal to the Dirac energies.

TL;DR: Seven different types of Slater type basis sets for the elements H (Z = 1) up to E118, ranging from a double zeta valence quality up to a quadruple zetavalence quality, are tested in their performance in neutral atomic and diatomic oxide calculations.

TL;DR: In this paper, the effect of spin-orbit coupling on properties of closed shell molecules was calculated using the zero-order regular approximation to the Dirac equation. But the results were obtained using density functionals including density gradient corrections, and close agreement with experiment is obtained for the calculated molecular properties of a number of heavy element diatomic molecules.

TL;DR: In this paper, it was shown how the regularized two-component relativistic Hamiltonians of Heully et al. and Chang, Pelissier, and Durand can be viewed as arising from a perturbation expansion that unlike the Pauli expansion remains regular even for singular attractive Coulomb potentials.