NMR: chemical shielding

Documentation on the relativistic calculation of Nuclear Magnetic Resonance (NMR) shielding tensor (CS).

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References

Komorovsky, S., Repisky, M., Malkina, O. L., Malkin, V. G., Malkin Ondik, I., Kaupp, M.,
A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equation
J. Chem. Phys. 128, 104101 (2008).

Komorovsky, S., Repisky, M., Malkina, O. L., Malkin, V. G.,
Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals
J. Chem. Phys. 132, 154101 (2010).

Komorovsky, S., Repisky, M., Ruud, K., Malkina, O.L., Malkin, V.G.,
Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems
J. Phys. Chem. A 117, 14209-14219 (2013).

Book Chapters

Repisky, M., Komorovsky, S., Bast, R., Ruud, K.
Relativistic calculations of nuclear magnetic resonance parameters
in New Developments in NMR , 267-303 (2016).

Program Reference

ReSpect 5.0.1 (2018), relativistic spectroscopy DFT program of authors
M. Repisky, S. Komorovsky, V. G. Malkin, O. L. Malkina, M. Kaupp, K. Ruud, with contributions from R. Bast, R. Di Remigio, U. Ekstrom, M. Kadek, S. Knecht, L. Konecny, E. Malkin, I. Malkin Ondik (see www.respectprogram.org)

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Hylleraas Centre, Dept. of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu