# pms2chi.m

From Spinach Documentation Wiki

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.

## Contents

## 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*