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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

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Volume 224, Issue 3-4


A Quasirelativistic Two-component Density Functional and Hartree-Fock Program

Christoph van Wüllen
Published Online: 2010-05-10 | DOI: https://doi.org/10.1524/zpch.2010.6114


This work describes the implementation of an efficient two-component quasirelativistic density functional and Hartree-Fock program. The fact that the basis functions are real can be exploited if a special internal representation of operators and density matrices is used. This also leads to a considerable reduction of the effort in the closed shell case. While in most applications to open shell molecules, the noncollinear approach to define a relativistic spin density is preferable, the collinear approach finds its application in the calculation of magnetic anisotropy energies. Linear algebra steps in the SCF procedure have a higher relative weight compared to the nonrelativistic case, therefore some care was necessary to make them fast when parallelizing the code. The quasirelativistic Hamiltonians that have been implemented are the ´zeroth-order regular approximation´ (ZORA) Hamiltonian, the Douglas-Kroll-Hess Hamiltonian up to the sixth order, together with an accurate approximation to treat the picture change effect of the electron interaction, and effective core potential (ECP) matrix elements. Geometry gradients are available for the ZORA and ECP methods.

Keywords: Relativistic; Spin-orbit Coupling; Two-component; Hartree-Fock; Density Functional Theory

About the article

* Correspondence address: Technische Universität Kaiserslautern, Fachbereich Chemie and Forschungszentrum OPTIMAS, Erwin-Schrödinger Straûe 52, 67663 Kaiserslautern, Deutschland,

Published Online: 2010-05-10

Published in Print: 2010-04-01

Citation Information: Zeitschrift für Physikalische Chemie, Volume 224, Issue 3-4, Pages 413–426, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2010.6114.

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