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Graphical plotting of tensors from Orca Output
Posted: Tue Feb 09, 2016 11:45 am
by tastich
I remember that such a utility for graphing the (g and HFI and NQI) tensor orientations onto a 3D model of the molecule existed once upon a time. But for the life of me, I cannot recall the command. Has this functionality been killed?
Re: Graphical plotting of tensors from Orca Output
Posted: Tue Feb 09, 2016 12:32 pm
by Stefan Stoll
EasySpin never included such a tool. Since 5.0, you can use orca2easyspsin to import ORCA-calculated tensors into an EasySpin-compatible spin system structure.
Re: Graphical plotting of tensors from Orca Output
Posted: Tue Feb 09, 2016 12:34 pm
by Stefan Stoll
Attached orcaview, a Matlab GUI function that does what you are looking for.
Re: Graphical plotting of tensors from Orca Output
Posted: Tue Feb 09, 2016 2:39 pm
by tastich
Awesome. Thanks, Stefan.
Re: Graphical plotting of tensors from Orca Output
Posted: Tue Feb 16, 2016 8:18 pm
by Stefan Stoll
You're welcome. Let me know if you find bugs.
Re: Graphical plotting of tensors from Orca Output
Posted: Tue Feb 16, 2016 9:15 pm
by tastich
No bugs yet. It does only work on MatLab 2009b and after because of the ~. Also, it is incredibly useful. I think there are some nuances to several of the DFT results that I would not have detected without this tool.