GFN-FF returns unitless energy

General Discussion Support
1

I believe this to be a bug with Avogadro

Environment Information

Avogadro version:1.98.1
Operating system and version: ubuntu jammy jellyfish

Expected Behavior

GFN-NN dialogue returns energy with units (hartree, eV, Kcal/mol)

Actual Behavior

GFN-NN returns unitless value.

Steps to Reproduce

calculate energy using GFN-NN
Please upload files if appropriate here (or via file-sharing service like Dropbox or Pastebin)

2

If someone knows what units are used in the meantime, would be happy to learn.

3

At the moment, the code isn’t doing unit conversion. So I suspect GFN-NN are in Hartree, consistent with the GFN1 / GFN2 energies.

4

I should say that I’d like to have the codes use kcal/mol or kJ/mol and then offer an option to the user which units to display.

(Some people have very strong feelings about energy units. :man_shrugging: )

5

Oh yeah, I’m sure there is some sub-discipline dependence too.