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One-electron self-interaction error and its relationship to geometry and higher orbital occupation.
J Chem Phys. 2023 Jan 28;158(4):044102. doi: 10.1063/5.0129820.
J Chem Phys. 2023.
PMID: 36725505
The one-electron self-interaction error in 74 density functional approximations: a case study on hydrogenic mono- and dinuclear systems.
Lonsdale DR, Goerigk L.
Lonsdale DR, et al.
Phys Chem Chem Phys. 2020 Jul 22;22(28):15805-15830. doi: 10.1039/d0cp01275k.
Phys Chem Chem Phys. 2020.
PMID: 32458849
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