Implementation and First Evaluation of Strong-Correlation-Corrected Local Hybrid Functionals for the Calculation of NMR Shieldings and Shifts
Caspar Jonas Schattenberg,
Martin Kaupp
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 an… Show more
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