points2mult.m

Computes multipole moments from a set of points with user-specified spin populations.

Syntax

    Ilm=points2mult(xyz,mxyz,rho,L,method)

    The multipoles in question are described in Equation 32 of:

    http://dx.doi.org/10.1039/C6CP05437D

Parameters

    xyz    - coordinates as [x y z] with multiple rows,
             at which density rho is evaluated, in Angstroms.

    mxyz   - paramagnetic centre coordinates as [x y z], in
             Angstroms.

    L      - array of ranks of spherical harmonics of the
             probability density

    rho    - column of the densities at the points xyz

    method - 'points' or 'grid'. If the spin density is supplied
             as Mulliken spin populations at individual nuclei,
             choose 'points'; if the spin density is supplied as
             a probability on a uniform cubic grid obtained from
             ndgrid() function and vectorised, use 'grid'. In the
             latter case, the point coordinates must also come
             from ndgrid() function.

Outputs

    Ilm - multipole moments of the probability density

See also

lpcs.m, ipcs.m, qform2sph.m, cgsppm2ang.m, fdhess.m, fdkup.m, fdlap.m, fdmat.m, fdvec.m, fdweights.m, interpmat.m, Hyperfine_shift_module

Version 1.9, authors: Elizaveta Suturina, Ilya Kuprov