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Orbitals Toolbar Does Not Display When Opening a Formatted Checkpoint File #1669
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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/ |
It's not a bug. We haven't implemented that feature yet. You can render MO through the Analysis => Create Surfaces… command |
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 |
Avogadro version: (please complete the following information from the About box):
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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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