Search found 3 matches

by chris wedge
Mon Nov 14, 2016 3:54 pm
Forum: General forum
Topic: Electron Electron interactions in the fast-motion regime
Replies: 6
Views: 4430

Re: Electron Electron interactions in the fast-motion regime

Thanks for the bug fix. Am I correct in thinking that while chili accounts for motion as far as the modulation of hyperfine and g anisotropy is concerned, it would not allow for modulation of the electron-electron coupling i.e. the tumbling is treated correctly in the case of a rigid biradical but w...
by chris wedge
Fri Feb 26, 2016 7:42 am
Forum: General forum
Topic: Electron Electron interactions in the fast-motion regime
Replies: 6
Views: 4430

Electron Electron interactions in the fast-motion regime

I was wondering whether it is possible in Easyspin to include electron electron interactions and motional averaging. Garlic gives a clear message that it only works with a single S=1/2 so I intended to use chili even though my experimental data is possibly a little more towards the fast rather than ...
by chris wedge
Wed Nov 25, 2015 8:46 am
Forum: General forum
Topic: Error estimation from fitting
Replies: 1
Views: 2014

Error estimation from fitting

Is there a way to obtain from esfit the estimated standard errors of the individual fit parameters rather than the overall rmsd or do I need to get the students who want these to write their own minimization code?
Thanks
Chris