Electric field gradients at the nuclei from all-electron four-component relativistic density functional theory using Gaussian-type orbitals

Marc Joosten; Michal Repisky; Marius Kadek; Pekka Pyykko; Kenneth Ruud

doi:10.1103/PhysRevB.110.045141

Electric field gradients at the nuclei from all-electron four-component relativistic density functional theory using Gaussian-type orbitals

Marc Joosten, Michal Repisky, Marius Kadek, Pekka Pyykko, Kenneth Ruud

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Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review

Originalspråk	engelska
Artikelnummer	045141
Tidskrift	Physical Review B
Volym	110
Nummer	4
Antal sidor	8
ISSN	2469-9950
DOI	https://doi.org/10.1103/PhysRevB.110.045141
Status	Publicerad - 23 juli 2024
MoE-publikationstyp	A1 Tidskriftsartikel-refererad

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116 Kemi

Åtkomst av dokument

10.1103/PhysRevB.110.045141

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title = "Electric field gradients at the nuclei from all-electron four-component relativistic density functional theory using Gaussian-type orbitals",

keywords = "116 Chemical sciences, Hartree-fock calculations, Auxiliary basis-sets, Zeta basis-sets, Quadrupole resonance, Structural-characterization, Energy derivatives, Periodic-systems, Triple-zeta, Approximation, Bi-209",

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AU - Ruud, Kenneth

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