# Points2mult.m

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

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

The multipoles in question are described in 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 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.

Output:

Ilm - multipole moments of the spin density

*Version 1.9, Authors: Elizaveta Suturina*