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Relativistic Two-Electron Contributions within Exact Two-Component Theory (2504.19479v1)
Published 28 Apr 2025 in physics.chem-ph
Abstract: The development of relativistic exact two-component (X2C) theory is briefly reviewed, with an emphasis on cost-effective treatments of relativistic two-electron contributions by means of model potential (MP) techniques and closely related atomic mean-field (AMF) approaches. The correct MP or AMF contribution to the electronic energy is elucidated. The performance of one-center approximations to relativistic two-electron contributions is carefully assessed using benchmark calculations of molecular properties.
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