In this simple example (see below: an electron interacting with two nitrogen and two boron nuclei),
I want to use matrix diagonalisation for the electron and the nitrogens, but perturbation theory for the borons.
However it seems that Opt.HybridCoreNuclei = [1 2]; is simply ignored.
What do I have to change?
clear
Sys = struct('S',1/2,'g',2,'lw',0.1);
Sys = nucspinadd(Sys,'14N',[-9 -5 -9]);
Sys = nucspinadd(Sys,'14N',[-9 -5 -9]);
Sys = nucspinadd(Sys,'11B',[+1 -1 +6]);
Sys = nucspinadd(Sys,'11B',[+1 -1 +6]);
Exp.Field = 29.0;
Exp.mwCenterSweep = [0.81 0.08];
Exp.CrystalOrientation = [0 0 0];
Opt.Method = 'hybrid';
Opt.HybridCoreNuclei = [1 2];
Opt.Verbosity = 1;
[x,y] = pepper(Sys,Exp,Opt);
plot(x,y,'b');
hold;