Lead reference
G. Schreckenbach and T. Ziegler, The calculation of NMR shielding tensors using GIAO's and modern density functional theory. Journal of Physical Chemistry 99, 606 (1995)
NMR chemical shifts with hybrid functionals
M. Krykunov, T. Ziegler and E. van Lenthe, Hybrid density functional calculations of nuclear magnetic shieldings using Slater-type orbitals and the zeroth-order regular approximation. International Journal of Quantum Chemistry 109, 1676 (2009)
Suggested
G. Schreckenbach and T. Ziegler, The calculation of NMR shielding tensors based on density functional theory and the frozen-core approximation. International Journal of Quantum Chemistry 60, 753 (1996)
G. Schreckenbach and T. Ziegler, Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes. International Journal of Quantum Chemistry 61, 899 (1997)
S.K. Wolff and T. Ziegler, Calculation of DFT-GIAO NMR shifts with inclusion of spin-orbit coupling. Journal of Chemical Physics 109, 895 (1998)
S.K. Wolff, T. Ziegler, E. van Lenthe and E.J. Baerends, Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance. Journal of Chemical Physics 110, 7689 (1999)
