Re-introduce HOMO-LUMO gap check

grimme-lab / MindlessGen

Mindless molecule generator in a Python package.

Apache License 2.0

10 stars 2 forks source link

Closed marcelmbn closed 2 weeks ago

marcelmbn commented 2 weeks ago

reintroduce check for HL gap at the end of the refinement step
RefineConfig entry for the corresponding threshold (using the engine in the refinement step)