Opening a Cube file

General Discussion Support
1

I believe this to be a bug with Avogadro

Environment Information

Avogadro version:1.100.0
Operating system and version:window 11Pro 64biy

Expected Behavior

I want to see 3D mapping of MO.

Actual Behavior

When I open the cube file of molecular orbital, I cannot see the 3D mapping of MO. I can’t see MO in Creating Surface menu neither analysis.

Steps to Reproduce

new(orbital).mo59a.txt (888.3 KB)
You can change this to Cube file.

Thanks alot:)
Please upload files if appropriate here (or via file-sharing service like Dropbox or Pastebin)

2

I’ll take a look - it says it was generated by ORCA and often with variants of files, there are differences from the files directly from Gaussian.

You can use Molden files from orca_2mkl if you’d like to see the MO since Avogadro includes support for Molden (and Orca output with the MO coefficients and basis printed).

3

Thanks for the reply. I will try.:slight_smile:

4

I have a bug fix that will go into the nightly builds: Fix reading Gaussian cube - make sure to set origin correctly by ghutchis · Pull Request #2000 · OpenChemistry/avogadrolibs · GitHub

5

Hm…. I just downloaded Avogadro from flatpak yesterday and I cannot see the MO either.

6

You’ll need the beta Flatpak – see here.

The fix was added in May, so it’s not in the normal/“stable” Flatpak, which is on the 1.100 release.

1 Like
7

Ooh got it. Thank you!

2 Likes