pms2chi.m

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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 susceptibility tensor from DFT hyperfine coupling tensors and experimentally observed paramagnetic (contact + pseudocontact) shifts.

Syntax

    chi=pms2chi(hfcs,shifts,isotopes,nel)

Arguments

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

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

   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

Outputs

        chi   - the fitted magnetic susceptibility tensor,
                cubic Angstroms

        err   - least squares error

Examples

See the paramagnetic shift getting started guide.

Notes

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, pcs2chi.m


Version 2.2, authors: Elizaveta Suturina, Ilya Kuprov