NMR Shielding Tensor

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

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S. Komorovsky, M. Repisky, O. L. Malkina, V. G. Malkin, I. Malkin-Ondik, and M. Kaupp
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)

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

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

Book Chapters

M. Repisky, S. Komorovsky, R. Bast, and K. Ruud
Relativistic calculations of nuclear magnetic resonance parameters
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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Our Contacts

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