Biradical in solution
Posted: Sat Apr 18, 2020 5:58 am
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:
Error:
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);
Might I be doing something wrong? Thank youError 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);