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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

the journal of chemical physics

Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: Does a natural gauge-origin for spherical atoms exist?