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)

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.

See also

ilpcs.m, kpcs.m, ipcs.m, hfc2pcs.m, hfc2pms.m, pcs2chi.m, pms2chi.m


Version 2.2, authors: Elizaveta Suturina, Ilya Kuprov