Nuclear magnetic shielding tensors calculation

Fig. 7a, b The relationship between the distance d between the sulfur and the carbon in the P=S H-C and the P-S- H-C units and the values of the principal elements of the P nuclear magnetic shielding tensors calculated by the DPT GIAO method... 

Sundholm, D., Gauss, J., and Schafer, A. (1996). RovibrationaUy averaged nuclear magnetic shielding tensors calculated at the coupled cluster level. J. Chem. Phys., 105, 11051-11059. 

Calculation of nuclear magnetic shielding tensors for embedded molecules... 

Simulated C NMR shifts of polymers were also obtained from the other SCF calculations of B3LYP/6-31+G(d,p) basis using coordination of the model molecules at the second geometry optimization, in order to gain the nuclear magnetic shielding tensors. 

H. Fukui. Relativistic calculation of nuclear magnetic shielding tensor induding two-electron spin-orbit interactions. J. Chem. Phys., 125 (2006) 164106. 

Hansen A. E., Bouman T. D. (1993) Ab-initio calculation and analysis of nuclear magnetic shielding tensors the LORG and SOLO approaches. In Tossel J. A. (ed) Nuclear Magnetic Shielding and Molecular Structure. NATO ASI Series. Kluwer Academic Publishers, Dordrecht, Boston, London, p 95-116... 

Smith, C. M., Amos, R. D., and Handy, N. C. (1992). Theoretical calculations of the nuclear magnetic shielding tensors for the ethylenic carbon atoms in cyclopropenes. Mol. Phys., 77, 381-396. 

This substitution is, formally, easy to perform in the many-body and the Kohn-Sham Hamiltonians of SDFT, but the presence of the vector potential complicates the task of solving these equations. Maintaining gauge invariance is not trivial in approximate calculations. Moreover, in extended systems the vector potential breaks translational invariance, so Bloch s theorem cannot be used anymore.Still, couplings of external vector potentials become relevant in many situations, and ways to deal with them have been developed, e.g. for the calculation of nuclear magnetic shielding tensors and spin-spin coupling constants. 

Malkin, V. G., Malkina, 0. L., Casida, M. E., Salahub, D. R., 1994, Nuclear Magnetic Resonance Shielding Tensors Calculated With a Sum-Over-States Density Functional Perturbation Theory , J. Am. Chem. Soc., 116, 5898. 

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