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Runs a least squares fitting procedure on top of Equation 10 from http://dx.doi.org/10.1039/c4cp03106g to extract the rank 2 component of the susceptibility tensor from DFT hyperfine coupling tensors and experimentally observed pseudocontact shifts.




       hfcs   - cell array of 3x3 hyperfine coupling tensors
                in Gauss

     shifts   - vector of the observed pseudocontact shifts,
                excluding the diamagnetic contribution, ppm

   isotopes   - cell array of character strings specifying
                isotopes that exhibit each of the chemical
                shifts supplied, for example {'1H','13C'}

        nel   - number of unpaired electrons involved


        chi   - the fitted anisotropic part of the magnetic
                susceptibility tensor, cubic Angstroms

        err   - least squares error


See the paramagnetic shift getting started guide.


Gauss units are used for hyperfine couplings because they do not depend on the electron g-tensor.

See also

lpcs.m, kpcs.m, ipcs.m, hfc2pcs.m, hfc2pms.m, pms2chi.m

Version 2.2, authors: Elizaveta Suturina, Ilya Kuprov