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#76 ORCA

open
nobody
None
5
2012-10-23
2009-03-30
Anonymous
No

These two software packages became very standard, I was wondering if input and output of those can be implemented into OpenBabel

Discussion

  • Geoff Hutchison

    Geoff Hutchison - 2009-03-30

    NWChem input and output is ALREADY supported:
    http://openbabel.org/wiki/NWChem_output

    As for ORCA, it would greatly help to have some example files and/or pointers to the file format description.

     
  • Nobody/Anonymous

    attached are ORCA input and output examples

     
  • Konstantin Tokarev

    Added more examples of ORCA inputs and outputs to test repository

     
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