Matrix for the hyperfine coupling

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gsEasySpin
Newbie
Posts: 2
Joined: Wed Aug 26, 2015 1:02 am

Matrix for the hyperfine coupling

Post by gsEasySpin »

Hi,
by specifying the matrix for the hyperfine coupling, I get the following error message:

Error using resfields (line 313)
The system contains A and/or Q fields, but no nucleus is specified!

Error in C:\easyspin-5.0.5\easyspin\pepper.p>pepper (line 604)


Error in C:\easyspin-5.0.5\easyspin\pepper.p>pepper (line 127)


Error in test (line 20)
[B,spcH]= pepper(SysH,Exp,Opt);


This is the corresponding test script:
clear all;

Exp.mwFreq = 9.649;
Exp.CenterSweep = [343.4 24];
Exp.Harmonic = 1;
Opt.Verbosity = 0;
Opt.Method = 'hybrid';
Opt.nKnots = 20;


SysH.g = 2.00402;
SysH.Nucs = '13C';
SysH.S = 1/2;

SysH.A = [5 0 0; 0 5 0; 0 0 5];
SysH.lwpp = 1;


[B,spcH]= pepper(SysH,Exp,Opt);

The script works in the case of use of principal values of A.
Thanks in advance for considering this message!
Stefan Stoll
EasySpin Creator
Posts: 1057
Joined: Mon Jul 21, 2014 10:11 pm
Location: University of Washington

Re: Matrix for the hyperfine coupling

Post by Stefan Stoll »

This is a bug, thanks for reporting! It will be fixed in the next release (5.0.6).
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