[ase-users] ORCA-calculator for ASE?

[Asmus Ougaard Dohn]

Dear ASE users and developers,

Is there any interest in an ORCA-calculator in ASE?

I discovered some time ago that Ragnar Björnsson has made one (https://sites.google.com/site/orcainputlibrary/qm-mm/orca-ase), so talked to him, and he gave me permission to 'steal' it and put it into ASE.  Respect!

I have a branch on my own ASE-fork where a added a bit of QM/MM functionality (as well as an xtb interface which I will get rid of before making a merge request, since they've gotten their own in the meantime), but I've held back just making a merge-request since I'm not quite sure what the best-practice is when it comes to adding entirely new calculators.

Any and all comments welcome.

Best,

Asmus




Asmus Ougaard Dohn

Postdoc | DTU Physics, Technical University of Denmark

Assistant Research Professor | Science Institute, University of Iceland

asod at fysik.dtu.dk | asod at hi.is | +45 25 30 12 37


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