xyz2hfc.m

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

Syntax

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

Parameters

    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, autoexec.m, bos_product_table.m, fft_freq_axis.m, fwhm2rlx.m, icm2hz.m, ifft_time_axis.m, intrep.m, istraceless.m, kq2lin.m, kronm.m, lcurve.m, lin2kq.m, min_int_type.m, prune_subgraphs.m, redfield_integral_async.m, redfield_integral_serial.m, repcols.m, reprows.m, serpentine.m, st_product_table.m, tikhol1n.m, unihash.m, which_subst.m, Kernel_utilities

Version 2.2, authors: Ilya Kuprov, Elizaveta Suturina