Problem reading MOLDEN files from ORCA

General Discussion Support
1

I ran a calculation for ethylene in Orca 6.1.0 and I converted the resulting GBW file into a MOLDEN file using Orca’s orca_2mkl program. The file is in the attached tar.gz. When I open this file in Avogadro2 to look at the orbitals, they are not rendered correctly. The HOMO should be the C=C π bond and the LUMO the C=C π* antibond, but instead I get what looks like an askew p orbital centered at each carbon. When I open the exact same file in MOLDEN, it correctly shows the anticipated π bond/antibond for the HOMO/LUMO (images also attached).

A smaller concern is that the MO window seems to be counting the orbitals incorrectly: MO#8 should be the HOMO and MO#9 should be the LUMO but they are labeled ‘HOMO-16’ and ‘HOMO-15’ respectively.

Environment Information

Avogadro version: Avogadro2 1.101.0
Operating system and version: macOS Venture 13.2.1

molden_problem.tar.gz (535.3 KB)

1 Like
2

I’ll take a look. Not quite sure why it’s getting the HOMO / LUMO labels wrong either.

For what it’s worth, you can also get the information directly into the ORCA output with these keywords:

PrintMOs Printbasis

or

%output
   print[p_mos] 1
   print[p_basis] 2
end
3

And it looks like it’s some issue with the Molden import, because reading directly from ORCA output looks fine:

ORCA output
ORCA output1496×1042 173 KB

hf3c.out (48.1 KB)

4

Thanks for looking into it. I’ll look into printing the MOs into the ORCA output.

1 Like
5

Okay, this looks like it should fix the problem:

Assuming everything builds, it should show up in the nightly build soon.