Shielding tensors calculations

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. 

NMR shielding tensors calculated using Hartree-Fock method the 6-... 

Thus the comparison of experiment and theory looks very satisfactory. However, caution and a measure of skepticism are still appropriate. Namely, if Tesche does the shielding tensor calculation with larger basis sets and with FULL LORG, which should give better results, the values for (Txx and increase to -4.11 and -1-4.40 ppm (average for H3 and... 

We would like to take this opportunity to acknowledge the contributions of W. Scheubel, R. Umathum, and V. Schmitt to the recent upgrading of our m.p. spectrometer. To D. Hoffmann and B. Tesche we are indebted for their shielding tensor calculations. Heike Schmitt, Guangwei Che, and H. Wenk have drawn, with great patience, numerous versions of the figures, and Ellen Geiselhart has typed and retyped, with no less patience, even more versions of the text. We thank all of them warmly. 

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... 

The combination of the SOS-DFPT and IGLO approaches leads to the following working equations for the shielding tensor calculations. 

R374 P. E. Hoggan, How Specific Exponential Type Orbitals Recently Became a Viable Basis Set Choice in Nuclear Magnetic Resonance Shielding Tensor Calculation , arXivv.org, e-Print Archive, Quantum Physics, 26 Oct 2010, 1-23, arxiv 1010.5425vl [quant-ph], Avail. URL http //aps.arxiv.org/PS cache/arxi v/ pdf/1010/1010.5425vl. pdf. 

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... 

J. Autschbach. Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals. /. Chem. Phys., 128 (2008) 164112. 

The RPA calculations of VCD intensities are accomplished by a program mainly used for nuclear shielding tensor calculations. "... 

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. 

Certain physical properties, such as NMR shielding tensor calculations directly involve the nuclear cusp and correct treatment of radial nodes, which indicates that basis sets such as Coulomb Sturmians are better suited to their evaluation than gaussians [4,16,33]. 

Note that either HF or DFT can serve as zero order for the present nuclear shielding tensor calculation over ETOs. 

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