Extension to 87 <= Z <= 103 - Githubissues

grimme-lab / MindlessGen

Mindless molecule generator in a Python package.

Apache License 2.0

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Extension to 87 <= Z <= 103 #27

Open marcelmbn opened 2 weeks ago

marcelmbn commented 2 weeks ago

Current state

Limitation to elements with Z<=86 as xtb and most standard ORCA setups are not provided for heavier atoms.

How to enhance?

Special case for Z > 86

Generate analog molecule with heavy atoms replaced by the lower period analog after the "generate & refinement" step (Fr -> Cs, U -> Nd, ...)
In post-processing: Optimize structure with replaced atoms and by using ORCA with a matching basis set
raise warning if no post-processing shall be conducted (structure would not be relaxed after element replacement)