[cclib-devel] [ cclib-Bugs-3184890 ] ORCA doesn't parse scf energy

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Bugs item #3184890, was opened at 2011-02-17 06:24
Message generated for change (Comment added) made by langner
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Category: Parsers
Group: None
>Status: Closed
>Resolution: Fixed
Priority: 5
Private: No
Submitted By: mretegan ()
Assigned to: Nobody/Anonymous (nobody)
Summary: ORCA doesn't parse scf energy

Initial Comment:
If you include solvent effects via COSMO interface, the parser fails to parse the scfenergies, since the printing changes in the output.
Attached you will find a patch and a test case, both released under public domain.

Also I've tried to induce a particular situation in this computation. If you limit orca to a specific number of scf cycles, it does not print the total energy after the scf has finished if this is not converged. As far as I can tell everithing else gets printed (energy change, density change etc).


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>Comment By: Karol Langner (langner)
Date: 2012-11-05 16:16

Message:
Both of these bugs related to scfenergies in ORCA are fixed in r997. File
added to regressions.

Thanks.

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