A counterintuitive gauge-dependence of NMR shieldings for rare-gas dimers is presented and analyzed. It is shown that common belief about the existence of a natural gauge-origin for spherical atoms with respect to NMR shielding calculations is wrong. © 2011 American Institute of Physics.
Malkina, O. L., Komorovsky, S., Visscher, L., & Malkin, V. G. (2011). Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: Does a natural gauge-origin for spherical atoms exist? Journal of Chemical Physics, 134, 086101. https://doi.org/10.1063/1.3553559