EasySpin forum

HI all, I tried a lot in the last few weeks to get my spectra to match the experimental spectra. However it's still not working :cry: First, I realised that since my molecule has two TEMPO groups I need to describe it as two spin systems with Spin=1/2 each. Garlic cant compute that and just putting ...

Hi Daniel, thanks for your advice. I had a look at my System again and realised that removing the Sys.S variable allows me to use garlic directly on the system gained from orca2easyspin with a low cutoff point (including 2 nitrogen, 2 oxygen and 12 hydrogen atoms). The spectrum is still sadly a sing...

Hi all, I have done an EPR computation with Orca to compare to an experiment, but I cant get a reproduction of the experimental spectra. The molecule is an azobenze with two TEMPO groups added, so it has quite a lot of hydrogen atoms. While I initially planned on using the garlic method to generate ...