Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations.
Teale AM, Lutnæs OB, Helgaker T, Tozer DJ, Gauss J.
Teale AM, et al. Among authors: helgaker t.
J Chem Phys. 2013 Jan 14;138(2):024111. doi: 10.1063/1.4773016.
J Chem Phys. 2013.
PMID: 23320672
Together with the set provided for rotational g-tensors and magnetizabilities in our previous work [O. B. Lutnaes, A. M. Teale, T. Helgaker, D. J. Tozer, K. Ruud, and J. Gauss, J. Chem. Phys. 131, 144104 (2009)], it provides a substantial source of consistently calc …
Together with the set provided for rotational g-tensors and magnetizabilities in our previous work [O. B. Lutnaes, A. M. Teale, T. …