xyz2hfc.m

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Converts point electron and nuclear coordinates into a hyperfine interaction tensor.

Syntax

    A=xyz2hfc(mxyz,exyz,isotope,nel)

Arguments

    e_xyz    - Cartesian coordinates of the electron,
               a three-element vector in Angstrom

    n_xyz    - Cartesian coordinates of the nucleus,
               a three-element vector in Angstrom

    isotope  - isotope specification, e.g. '13C'

    nel      - number of unpaired electrons

Outputs

    A        - hyperfine coupling tensor, Gauss

Notes

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

See also

xyz2dd.m, xyz2pms.m, hfc2pcs.m, hfc2pms.m, pms2chi.m, pcs2chi.m


Version 2.2, authors: Ilya Kuprov, Elizaveta Suturina