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• W2013501623 abstract "Metal shielding constants and chemical shifts are determined for nine transition metal complexes using an uncoupled formalism with orbitals and eigenvalues determined using the Yang-Wu implementation [W. Yang and Q. Wu, Phys. Rev. Lett. 89, 143002 (2002)] of the optimized effective potential approach in density functional theory. Preliminary calculations using generalized gradient approximation functionals quantify the influence of the variables in the optimized effective potential implementation. In particular, a flexible potential expansion is necessary for a precise calculation of these quantities. Hybrid functionals are then considered. Expanding the potential in the primary orbital basis yields chemical shifts that are a notable improvement over conventional hybrid values, and which are a marginal improvement over those obtained using a high-quality generalized gradient approximation. Similar shifts are obtained using a more flexible potential expansion, although care is required to avoid unphysical structure in the exchange-correlation potential." @default.
• W2013501623 created "2016-06-24" @default.
• W2013501623 creator A5028349799 @default.
• W2013501623 creator A5052004208 @default.
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• W2013501623 date "2007-02-15" @default.
• W2013501623 modified "2023-09-27" @default.
• W2013501623 title "Transition metal NMR chemical shifts from optimized effective potentials" @default.
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• W2013501623 doi "https://doi.org/10.1063/1.2436876" @default.
• W2013501623 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17328587" @default.
• W2013501623 hasPublicationYear "2007" @default.
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