The literature on ab initio calculations of chemical shift in NMR experiments usually provide Lamb's and Ramsey's formulae as the solution. Yet the expressions explicitly depend on vector potential gauge choise. Some authors claim that the theory is intrinsically gauge invariant, giving no proper proof yet. Can the solution be expressed in an explicitly gauge invariant form? Some literature on this.

NOTE: I know about London orbitals theory, yet it's still not fully understood by me, how it can deliver a type of expression I want. Some suggestion on where this is clarified are very welcome.

  • $\begingroup$ Would you be satisfied with a worked-out set of equations using London/gauge-including orbitals? $\endgroup$ – pentavalentcarbon Jan 11 '16 at 23:37
  • $\begingroup$ Actually I've already found the answer, that satisfies me $\endgroup$ – Igor Traskunov Jan 12 '16 at 10:55

The references below describe the answer.

Prog Nucl Magn Reson Spectrosc. Author manuscript; available in PMC 2012 May 1. Published in final edited form as: Prog Nucl Magn Reson Spectrosc. 2011 May; 58(3-4): 176–201. Published online 2010 Dec 15. doi: 10.1016/j.pnmrs.2010.10.003 PMCID: PMC3058154 NIHMSID: NIHMS248338 Chemical shift tensors: Theory and application to molecular structural problems Julio C. Facelli

Nucleic Acids Res. 2014 Dec 16; 42(22): e173. Published online 2014 Nov 17. doi: 10.1093/nar/gku1006 PMCID: PMC4267612 Accurate ab initio prediction of NMR chemical shifts of nucleic acids and nucleic acids/protein complexes Andrea Victora,1 Heiko M. Möller,2 and Thomas E. Exner1,3,*

A comparison of models for calculating nuclear magnetic resonance shielding tensors James R. Cheeseman, Gary W. Trucks, Todd A. Keith, and Michael J. Frisch

J. Chem. Phys. 104 (14), 8 April 1996

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    $\begingroup$ Whilst this may theoretically answer the question, it would be preferable to include the essential parts of the answer here, and provide the references. $\endgroup$ – M.A.R. Jan 12 '16 at 11:16

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