Graphical plotting of tensors from Orca Output

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tastich
Newbie
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Joined: Mon Jul 28, 2014 3:10 pm

Graphical plotting of tensors from Orca Output

Post 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?
Stefan Stoll
EasySpin Creator
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Joined: Mon Jul 21, 2014 10:11 pm
Location: University of Washington

Re: Graphical plotting of tensors from Orca Output

Post 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.
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

Post by Stefan Stoll »

Attached orcaview, a Matlab GUI function that does what you are looking for.
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orcaview.m
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tastich
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Re: Graphical plotting of tensors from Orca Output

Post by tastich »

Awesome. Thanks, Stefan.
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

Post by Stefan Stoll »

You're welcome. Let me know if you find bugs.
tastich
Newbie
Posts: 5
Joined: Mon Jul 28, 2014 3:10 pm

Re: Graphical plotting of tensors from Orca Output

Post 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.
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