Graphical plotting of tensors from Orca Output
Graphical plotting of tensors from Orca Output
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?
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Stefan Stoll
- EasySpin Creator
- Posts: 1073
- Joined: Mon Jul 21, 2014 10:11 pm
- Location: University of Washington
Re: Graphical plotting of tensors from Orca Output
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.-
Stefan Stoll
- EasySpin Creator
- Posts: 1073
- Joined: Mon Jul 21, 2014 10:11 pm
- Location: University of Washington
Re: Graphical plotting of tensors from Orca Output
Attached
orcaview, a Matlab GUI function that does what you are looking for.- Attachments
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- orcaview.m
- (22.25 KiB) Downloaded 470 times
Re: Graphical plotting of tensors from Orca Output
Awesome. Thanks, Stefan.
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Stefan Stoll
- EasySpin Creator
- Posts: 1073
- Joined: Mon Jul 21, 2014 10:11 pm
- Location: University of Washington
Re: Graphical plotting of tensors from Orca Output
You're welcome. Let me know if you find bugs.
Re: Graphical plotting of tensors from Orca Output
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.