Lpcs.m

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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)

Parameters:

    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 integral
            Int(rho(r,theta,phi)Y*lm(theta,phi)r^ld^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)]

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

Output:

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


Version 1.9, authors: Elizaveta Suturina