Display double and triple bond from .Fchk file as single bond

Renyun_Zhang · July 5, 2022, 8:50am

I believe this to be a bug with Avogadro

Environment Information

Avogadro version: 1.96
Operating system and version:
MacOS Monterey 12.4

Read .Fchk file from Gaussian output and display the chemical structure

Double and triple bond are displayed as single bond

It could be corrected display if I use older version (1.2.0)

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

ghutchis · July 5, 2022, 7:07pm

At the moment, Avogadro2 does not have code to perceive bond orders (e.g., XYZ, FCHK, etc.)

As a workaround:
Extensions => Open Babel => Perceive Bond Orders