Nuclear shielding constants from localized local hybrid exchange-correlation potentials

Localized local hybrid (LLH) potentials derived from corresponding local hybrid functionals with position-dependent exact-exchange admixture governed by appropriate local mixing functions (LMFs) have been tested for the first time in calculations of nuclear shielding constants for main-group molecules. Two different types of LMFs have been evaluated, based either on the kinetic energy density or on the dimensionless density gradient. LLH potentials provide comparable quality shielding constants as the localized hybrid potentials from global hybrid functionals. However, this is achieved (a) without generalized gradient corrections, and (b) with LMFs providing also excellent thermochemical performance and built-in correct long-range asymptotic behavior. (c) 2007 Elsevier B.V. All rights reserved.