Biradical in solution

[mshyi]

Hi all,

I am attempting to simulate a spectrum of a biradical in solution. Even though this is a fast-motion (and isotropic) case, I understand that garlic only works for S = 1/2 systems. As such, I am trying to use chili with a short correlation time, however I cannot seem to get it to work. The input and error are as follows.

Input:

Code: Select all

M.S = [1/2 1/2];
M.J = 100;
M.Nucs = '14N,1H,1H,14N,1H,1H'
M.n = [2 2 2 2 2 2];
M.g=[2.002267 2.002267];
M.A = [1.752899378 1.752899378 1.752899378 0 0 0; 
    0.900197577 0.900197577 0.900197577 0 0 0; 
    0.063417046 0.063417046 0.063417046 0 0 0; 
    0 0 0 1.752899378 1.752899378 1.752899378; 
    0 0 0 0.900197577 0.900197577 0.900197577; 
    0 0 0 0.063417046 0.063417046 0.063417046];
M.tcorr = 400e-12;
M.lwpp=[0.013429866 0.020150094];

Exp=struct('mwFreq',9.354,'nPoints',157,'Range',[333.0180752 334.5715681]);
Exp.Temperature = 378;

Opt.LiouvMethod = 'general';

[B,simul1]=chili(M,Exp,Opt);

Error:

Error using chili
Cannot solve the Stochastic Liouville equation for
systems with any Sys.n > 1.

Error in chili

Error in P_2_378 (line 25)
[B,simul1]=chili(M,Exp,Opt);

Might I be doing something wrong? Thank you

[Stefan Stoll]

chili does not support M.n, so you have to spell out each nucleus separately. Then, also, amke sure to use Opt.PostConvNuclei, otherwise the simulation is going to take forever.