Browsing by Author "Pyykkö, Pekka"
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Electric field gradients at the nuclei from all-electron four-component relativistic density functional theory using Gaussian-type orbitals
Joosten, Marc; Repisky, Michal; Kadek, Marius; Pyykkö, Pekka; Ruud, Kenneth (2024-07-23)We present an all-electron, four-component relativistic implementation of electric field gradients (EFGs) at the nuclei using Gaussian-type orbitals and periodic boundary conditions. This allows us to include relativistic ...