lpcs.m

Computes PCS from the multipole moments of the paramagnetic centre probability density as described in http://dx.doi.org/10.1039/c6cp05437d - Equation 33 is used under the assumption that all nuclei are outside the bounding sphere shown in Figure 1 of the paper.

Syntax

    theo_pcs=lpcs(nxyz,mxyz,ranks,Ilm,chi)


Arguments

    nxyz  - nuclear coordinates as [x y z] with multiple
rows, at which PCS is to be evaluated, in
Angstroms.

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

ranks - array of multipole ranks supplied in Ilm

Ilm   - {[],[]} array of numbers corresponding to
the integrals

Int[rho(r,theta,phi)*Y_lm(theta,phi)*r^l*d^3r]

for L=0 Ilm=N/2/sqrt(pi)
for L=1 Ilm=[imag(I11) I10 real(I11)]
for L=2 Ilm=[imag(I22) imag(I21) I20 ...
real(I21) real(I22)]

et cetera.

chi   - the 3x3 matrix or the five independent elements
of the susceptibility tensor in cubic Angstroms


Outputs

    theo_pcs  - predicted pseudocontact shift (in ppm) at
each of the nuclei.


Examples

See the paramagnetic shift getting started guide.