Shielding density functional methods

Daul, C. A., Doclo, K. G., Shield, A. C., 1997, On the Calculation of Multiplets in Recent Advances in Density Functional Methods, Part II, Chong, D. P. (ed.), World Scientific, Singapore. 

Full configuration interaction (Cl) calculations for the shieldings in H2 (50) and BH molecules have demonstrated that the CCSD(T) results are sufficiently close to the full Cl results, so that for practical purposes, the CCSD(T) calculations may be considered as the benchmark calculations for each molecule, against which other methods such as density functional methods may be tested. 

Jensen, F. Basis Set convergence of nuclear magnetic shielding constants calculated by density functional methods, J. Chem. Theory Comput. 2008, 4, 719-727. 

Reports of assessment of DFT methods and of various empirical functionals for correlated calculations of nuclear shielding document the need for and attempts for improvement of the DFT method. The very useful comparative study carried out by Magyarfalvi and Pulay (reviewed in the previous volume of this series), for the purpose of assessment of density functional methods and the relative performance of various functionals against the CCSD(T) coupled cluster... 

T.W. Keal, D.J. Tozer, T. Helgaker, GIAO shielding constants and indirect spin-spin couphng constants performance of density functional methods, Chem. Phys. Lett. 391 (2004) 374-379. 

The QM theory of chemical shielding was originally developed many years ago [22,23], but only later have ab initio methods and density functional theories (DFT) been reliably used for the prediction of NMR properties of isolated molecular systems, and finally of solvated systems. The latter step has been achieved by extending the gas-phase theoretical methods to continuum solvation models (see Ref. [11] for a sufficiently updated list of papers). 

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