Molecular Orbitals displayed incorrectly

[chem.os]

I noticed the current nightly builds for both Windows and Mac are not displaying the molecular orbitals properly. Example: build a molecule of formaldehyde and calculate in Orca using a method of your choice, open the output file with Avogadro 2: 1) in the nightly build the shape of the MO is weird, 2) in the current stable 1.99 beta, the shape of the HOMO is displayed correctly. I attached a picture.

[chem.os]

This is what the HOMO should look like

[ghutchis]

Thanks - I’m currently traveling so I don’t have time to look into this more closely.

When I was debugging molecular orbital energies in the ORCA parser, I changed a regular expression for parsing the MO coefficients. The previous code was clearly buggy - it wouldn’t properly parse some output (e.g., where the coefficients didn’t have spaces between them).

  1C   7s         1.560747-12.980924  0.025229  0.166474 -1.941373 -0.011884

The new code hasn’t been adequately tested - and clearly needs work too.

So thanks for the easy example - I’ll take a look on Monday when I’m back in the office.

[ghutchis]

I had a brief moment this evening and was able to spot the bug:

Fix a bug with parsing ORCA orbital coefficients