EasySpin forum

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;

This is a bug, thanks for reporting! It's fixed in 5.2.29 and 6.0.0-dev.28, which should be online later today.

This works! Thank you too!
Would it also be possible to use second, instead of first, order perturbation theory for the remaining nuclei?

It seems that there is still a problem with the nuclear Zeeman interaction.
I have reported it in the Bugs forum.

For Opt.HybridCoreNuclei, second-order perturbation theory is unfortunately not implemented.