How to read property.text file using orca2easyspin;hydroxyl spectrum

[lulunulibiye]

Hi all，

I am a beginner of easyspin and matlab and wouid like to ask for your help with the difficulties that I am facing.orca5.0.3 calculates the EPR and generates the property.text file, but the property.text file cannot be read by using orca2easyspin, and matlab prompts that orca2easyspin is used incorrectly. The following are screenshots and input and output files. How to extract the property.text file using orca2easyspin, or is there any way to convert it into a prop file？
Hydroxyl is an example of the easyspin website Importing EPR parameters from ORCA document. Which experiment can the hydroxyl spectrum match with, and which textbook theory can be used to explain this spectrum? I think each peak of this spectrum can be better understood through experiments and theory.

Thanks
Regards,
Lu

[Stefan Stoll]

You might be in the wrong folder. Type pwd at the command prompt to see which folder you are in.

[lulunulibiye]

Thanks for the rapid reply.
I should be in the correct folder EPRtest that contains the property.txt file. Entering pwd showed the correct EPRtest folder. The folder above MATLAB and the current folder below both contain property.txt file.How should I solve it?

[DanielKlose]

Hi!

I just tried on your example rerun with Orca 5.0.3 and with EasySpin 6.0.0-dev.48:

in Matlab, executed in the folder where the files are located:

Sys = orca2easyspin('hydroxyl.out');
Sys2 = orca2easyspin('hydroxyl_property.txt');

Both commands returned a valid spin system. Do you use the same EasySpin version?
Best wishes!

[Matt Krzyaniak]

If there is some sort of pathing issue you could try:

Code: Select all

[filename,pathname] = uigetfile('*.*');
 Sys = orca2easyspin(fullfile(pathname,filename));

[lulunulibiye]

Thank you for your reply. It is the problem of the version of easyspin I downloaded that makes it impossible to read the property.text file. Now the problem has been solved by using easyspin6.0.0, thank you again