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Orbitals Toolbar Does Not Display When Opening a Formatted Checkpoint File #1669

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haydenmann3 opened this issue Apr 24, 2024 · 3 comments

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@haydenmann3
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Avogadro version: (please complete the following information from the About box):

  • Avogadrolibs: 1.99.0
  • Qt: 5.15.2

Desktop version: (please complete the following information):

  • OS: Windows 11
  • Version [e.g. 10.12.4]: 1.99.0

Describe the bug
When opening a gaussian formatted checkpoint file (.fchk), the geometry displays but the MOs do not. The only way to render the MOs is to calculate a surface. The formatted checkpoint file has the MOs saved to it, calculated in gaussian using pop=(nboread, savemixed). But when I open this file, the orbitals toolbar does not display. This issue does not occur in Avogadro 1.

To Reproduce
Steps to reproduce the behavior:
On a sample molecule of your choice in Guassian, compute the NBOs of a molecule and save them to the checkpoint file. This can be done using the following line in your gaussian input file.

# b3lyp/[your basis set] pop=(nboread, savenbos)

Once the calculation is complete and the .chk file is converted to .fchk using the formchk utility, open this file in Avogadro2.

Expected behavior
The Orbital Toolbar should pop-up, allowing me to easily render the MOs.

Additional context
Due to the preliminary nature of my research, I cannot upload sample files for the molecule I've seen this issue with.

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welcome bot commented Apr 24, 2024

Thanks for opening your first issue here! Please try to include example files and screenshots if possible. If you're looking for support, please post on our forum: https://discuss.avogadro.cc/

@ghutchis
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It's not a bug. We haven't implemented that feature yet.

You can render MO through the Analysis => Create Surfaces… command

@avo-bot
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avo-bot commented Jun 18, 2024

This issue has been mentioned on Avogadro Discussion. There might be relevant details there:

https://discuss.avogadro.cc/t/display-orbital-energy-in-avogadro-2/5471/2

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