Large Hyperfine Coupling and Garlic
Posted: Sat Aug 13, 2016 5:44 pm
Hello,
I'm playing around with some ideas in my head and thus I'm trying to do some fast motion simulations of solution spectra at low (2-5 GHz specifically) frequencies with molecules that have large hyperfine coupling interactions. I'm trying to use garlic and it begins to crash when I move to lower frequencies. The position at which the program stops computing spectra depends on the size of the hyperfine coupling interaction: a lower hyperfine coupling enables simulations at lower frequencies. Is the crashing at lower frequencies a bug? Maybe I am using the wrong program and chili would be better?
Thank you for your time!
-Joe
Here's the code i'm using.
I'm playing around with some ideas in my head and thus I'm trying to do some fast motion simulations of solution spectra at low (2-5 GHz specifically) frequencies with molecules that have large hyperfine coupling interactions. I'm trying to use garlic and it begins to crash when I move to lower frequencies. The position at which the program stops computing spectra depends on the size of the hyperfine coupling interaction: a lower hyperfine coupling enables simulations at lower frequencies. Is the crashing at lower frequencies a bug? Maybe I am using the wrong program and chili would be better?
Thank you for your time!
-Joe
Here's the code i'm using.
Code: Select all
Sys1.S = 0.5;
Sys1.lwpp = 5;
Sys1.Nucs = '165Ho';
Sys1.A = [1122];
Sys1.g = [3.277];
Exp.mwFreq = 4;
Exp.CenterSweep = [450 900];
Exp.Temperature = 10;
Exp.Mode = 'perpendicular';
Exp.ModAmp = 3;
garlic(Sys1,Exp)