ArticleThe journal of physical chemistry. A2024
Implementation and First Evaluation of Strong-Correlation-Corrected Local Hybrid Functionals for the Calculation of NMR Shieldings and Shifts.
Article in The journal of physical chemistry. A, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed, 8 citations in OpenAlex.
- Data-Driven Learning of Optimal Position-Dependent Exact-Exchange Energy Density Mixing for Improved Density Functionals.The journal of physical chemistry. A · 2026Review
- Modern Quantum Chemistry Methodology for PredictingInternational journal of molecular sciences · 2026Review
- "Beyond-Zero-Sum" Range-Separated Local Hybrid Functional with Improved Dynamical Correlation.Journal of chemical theory and computation · 2025Article
- Benchmark of Density Functional Theory in the Prediction ofJournal of chemical theory and computation · 2025Article
- Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy Density.Accounts of chemical research · 2024Article
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2 authors at 2 institutions in 1 country.
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Abstract
Local hybrid functionals containing strong-correlation factors (scLHs) and range-separated local hybrids (RSLHs) have been integrated into an efficient coupled-perturbed Kohn-Sham implementation for the calculation of nuclear shielding constants. Several scLHs and the ωLH22t RSLH have then been evaluated for the first time for the extended NS372 benchmark set of main-group shieldings and shifts and the TM70 benchmark of 3d transition-metal shifts. The effects of the strong-correlation corrections have been analyzed with respect to the spatial distribution of the sc-factors, which locally diminish exact-exchange admixture at certain regions in a molecule. The scLH22t, scLH23t-mBR, and scLH23t-mBR-P functionals, which contain a "damped" strong-correlation factor to retain the excellent performance of the underlying LH20t functional for weakly correlated situations, tend to make smaller corrections to shieldings and shifts than the "undamped" scLH22ta functional. While the latter functional can also deteriorate agreement with the reference data in certain weakly correlated cases, it provides overall better performance, in particular for systems where static correlation is appreciable. This pertains only to a minority of systems in the NS372 main-group test set but to many more systems in the TM70 transition-metal test set, in particular for high-oxidation-state complexes, e.g., Cr(+VI) complexes and other systems with stretched bonds. Another undamped scLH, the simpler LDA-based scLH21ct-SVWN-m, also tends to provide significant improvements in many cases. The differences between the functionals and species can be rationalized on the basis of one-dimensional plots of the strong-correlation factors, augmented by isosurface plots of the fractional orbital density (FOD). Position-dependent exact-exchange admixture is thus shown to provide substantial flexibility in treating response properties like NMR shifts for both weakly and strongly correlated systems.
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