Difference between revisions of "Xyz2hfc.m"
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==See also== | ==See also== | ||
| − | [[xyz2dd.m]], [[xyz2pms.m]], [[hfc2pcs.m]], [[hfc2pms.m]] | + | [[xyz2dd.m]], [[xyz2pms.m]], [[hfc2pcs.m]], [[hfc2pms.m]], [[pms2chi.m]], [[pcs2chi.m]] |
''Version 2.2, authors: [[Ilya Kuprov]], [[Elizaveta Suturina]]'' | ''Version 2.2, authors: [[Ilya Kuprov]], [[Elizaveta Suturina]]'' | ||
Revision as of 11:45, 22 August 2018
Converts point electron and nuclear coordinates into a hyperfine interaction tensor.
Contents
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
