Accurate hyperfine couplings for C59N
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 (PAW) method implemented on top of a standard pseudo-potential plane-wave density-functional framework, we compute significantly more accurate values for the Fermi contact interaction. © 2002 Elsevier Science B.V. All rights reserved.