NMR: indirect nuclear spin-spin coupling tensor

Documentation on the relativistic calculation of Nuclear Magnetic Resonance (NMR) indirect nuclear spin-spin coupling constants (SSCC).

Ready-to-use inputs

... in preparation ...

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)

Latest Posts


Our Contacts

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