Help with splitting

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crsimons
Newbie
Posts: 1
Joined: Thu Jul 27, 2017 2:02 pm

Help with splitting

Post by crsimons »

Greetings, I am a newbie playing around with easy spin so I can familize myself before applying to research materials. I went to model a common compound (CH3OCH2 radical), optimized in ORCA and EPR parameters calculated. When I use easy spin to graph the EPR spectrum I am only get the attached image though this is supposed to be split further. My matlab input is as follows:

Sys = orca2easyspin('C:\users\chemstaff\desktop\ORCA_docs\test5.prop');
Exp.mwFreq = 9.5;
Exp.Range = [300 380];
Sys.lwpp = 2
garlic(Sys,Exp);


S: 0.5000
xyz: [7×3 double]
Charge: 0
g: [2.0022 2.0027 2.0028]
gFrame: [-1.9283 1.6473 1.6130]
Nucs: 'C,H,H,H,C,H,H'
A: [7×3 double]
AFrame: [7×3 double]
Q: [7×3 double]
QFrame: [7×3 double]
lwpp: 2


Any ideas on how to get the methoxy to show its interaction?
Attachments
untitled.tif
untitled.tif (90.98 KiB) Viewed 994 times
Stefan Stoll
EasySpin Creator
Posts: 1041
Joined: Mon Jul 21, 2014 10:11 pm
Location: University of Washington

Re: Help with splitting

Post by Stefan Stoll »

Your linewidth in Sys.lwpp might be too broad.
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