Sum-over-states density-functional

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. 

S = 103 ppm, which is in excellent agreement with the chemical shifts found earlier in other dioxiranes such as lb, Ic, and Id. The experimental H, and NMR spectra are in good agreement with calculated (sum-over-states density-functional perturbation theory, SOS-DFPT) chemical shifts. The oxygen nuclei in 4 are somewhat more shielded in the NMR spectrum (5 = 321 ppm) than those in DMDO lb. 

Sum-Over-States Density Functioned Perturbation Theory... 

The PSO contribution is associated with the interactions between the operators H010 for nuclei TV and M (see Eqn. (7)), respectively. To calculate the PSO contribution, we used Sum-Over-States Density Functional Perturbation Theory (SOS-DFPT). The SOS-DFPT approach leads to the well-known equations... 

Malkin VG, Malkina OL, Casida ME, Salahub DR (1994) Nuclar magnetic resonance shielding tensors calculated with a sum-over-states density functional perturbation theory. J Am Chem Soc 116 5898-5908... 

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