Density-functional calculations of NMR shielding constants using the localized Hartree–Fock method

Abstract

Density-functional calculations of NMR shielding constants using the localized Hartree–Fock method and a local version of the B3LYP functional, LB3LYP, are presented and compared with traditional density-functional and wavefunction-based methods, as well as to experiment. The localized Hartree–Fock potential, being free of unphysical self-interactions and empirical parameters, shows a significantly better performance than traditional schemes based on generalized gradient approximations and hybrid functionals. The localized B3LYP functional improves on the parent B3LYP and BLYP functionals, and is suitable for combined thermochemical and spectroscopic investigations.