#891 unoptimised structure extracted from Mopac output file

2.3.x
closed
nobody
None
4
2014-03-15
2013-09-12
No

Because MOPAC does not unambiguously announce the optimized structure, Open Babel 2.3.2 extracts the initial structure from its cartesian translation. The actual structure appears ~50 lines below a "GEOMETRY OPTIMISED" statement which precedes energy results.

The optimized structure may be in either MOPAC cartesian or MOPAC Z-matrix format.

The MOPACFormat::ReadMolecule(...) method needs a rewrite to handle this.

Discussion

  • Geoff Hutchison

    Geoff Hutchison - 2013-09-24

    Sorry for the delay. Can you post an example file or two (or e-mail me)? Thanks!

     
  • Geoff Hutchison

    Geoff Hutchison - 2014-03-15
    • status: open --> closed
     
  • Geoff Hutchison

    Geoff Hutchison - 2014-03-15

    This should now be fixed. There was a change in MOPAC that required this update.

     

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