We identify the shortcomings of existing ab initio quantum chemistry calculations for the hyperfine couplings in the recently characterized azafullerene, C59N. Standard gaussian basis sets in the context of all--electron calculations are insufficient to resolve the spin density near the cores of the atoms. Using the Projector Augmented Wave method implemented on top of a standard pseudopotential plane--wave density--functional framework, we compute significantly more accurate values for the Fermi contact interaction.
Cite
@article{arxiv.cond-mat/0205198,
title = {Accurate hyperfine couplings for C59N},
author = {Gabor Csanyi and T. A. Arias},
journal= {arXiv preprint arXiv:cond-mat/0205198},
year = {2009}
}