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Tanya Faltens

New atoms

If potentials exist for atoms in another tool, such as nanomatmech, can those be easily added to ORCA tool?

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    Nicolas Onofrio

    I think the best way would be to implement the possibility of adding basis set for specific element. This is a simple procedure from the input file and there are libraries of parameters available for free. For example see this discussion https://sites.google.com/site/orcainputlibrary/basis-sets and the database https://bse.pnl.gov/bse/portal.

    I will consider to add this feature to the next version of the tool.

    Nicolas

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