Skip to content

Draft: Ensure Gaussian calculator works for `len(atoms) > 50`

Andrew Rosen requested to merge (removed):gaussian into master

Closes #660 and #978, wherein an input parameter was missing that ensures Gaussian always writes out the input orientation to the output file. Note that the default kwarg of properties=["energy"] was clearly an error given lines 336-337. I fixed it.

Edited by Andrew Rosen

Merge request reports