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usnistgov / COSMOSAC

A Benchmark Implementation of COSMO-SAC
MIT License
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MOPAC Support #16

Open mabounassif opened 2 years ago

mabounassif commented 2 years ago

This is a draft PR to support MOPAC

mabounassif commented 2 years ago

@ianhbell feel free to share early feedback. 2 things I need help with:

  1. I am unsure about the atomic data coordinate units - if you can spot it easily please let me know.
  2. Working my way through the dispersion energy bit - if you foresee any issues please share.
ianhbell commented 2 years ago

Can you please contact the MOPAC folks to get clarification on length units?