I am trying to simuluate EPR spectra by importing output from ORCA calculations, but whenever I try to do so I get the following message:
Error using orca2easyspin
Cannot access ORCA output file TPPOH_epr_property.
Error in untitled (line 1)
Sys = orca2easyspin('TPPOH_epr_property');
I am using the latest dev version of EasySpin and the calculation was done using ORCA version 5.0.4. For some reason, the property file is output as a .txt, and editing the file and saving-as with the .prop suffix does not solve the issue. Also, I have verified that the path is correctly set in MATLAB. I've attached a screenshot for reference. Any advice would be greatly appreciated.
Regards,
Shea Stewart
Attachments
Screenshot 2023-10-16 110142.png (144.67 KiB) Viewed 5151 times
just having double checked with some of my Orca output:
You can either give the full property txt file with ending .txt:
Sys = orca2easyspin('gtensor_calc_property.txt')
or you can also read in the full Orca output file, also in txt/ascii format:
Sys = orca2easyspin('gtensor_calc.log')
The output file, in my case, comes from having started Orca with: orca gtensor_calc.inp > gtensor_calc.log
(just to tell which output file is meant)
Best wishes!
Thank you for your reply. I have tried your tips, but I am still running into the same error. Maybe it has something to do with my ORCA input files -- does the level of theory/functional matter here? I've attached images of both the optimization and g-tensor calculation input files using a methyl radical test molecule. In these files I've applied the same theory and functionals as I would for my desired calculations.
Regards,
Shea
Attachments
MR_g-tensor_input.png (15.44 KiB) Viewed 5130 times
It looks like EasySpin/MATLAB cannot locate your file. Maybe you are in the wrong folder? Also, make sure that your property file ends in _property.txt.
In current ORCA 5 versions, the txt-based property file is quite buggy, so I recommend using the main output file instead.