[cclib-devel] [ cclib-Bugs-2939920 ] Failed parsing of open-shell CCSD energies in GAMESS US.

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Bugs item #2939920, was opened at 2010-01-26 02:41
Message generated for change (Settings changed) made by baoilleach
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Category: Parsers
Group: None
Status: Open
>Resolution: Fixed
Priority: 5
Private: No
Submitted By: Nobody/Anonymous (nobody)
Assigned to: Nobody/Anonymous (nobody)
Summary: Failed parsing of open-shell CCSD energies in GAMESS US.

Initial Comment:
The open-shell coupled cluster CCSD energies have a different output format from the closed-shell code (using revision 2009-12-01 R3 of GAMESS US).  The tag-line for ROHF-CCSD is "CCSD ENERGY:" not "CCSD    ENERGY:" as it is in the closed-shell output of GAMESS (note extra spaces). Version 0.91 of cclib cannot retrieve the CCSD energies from the open-shell run.  I am placing the GAMESS US log-file open_shell_ccsd_test.log in the public domain as an example of this type of output.

Hope this is helpful.  Regards,

Dan Matusek

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>Comment By: Noel O'Boyle (baoilleach)
Date: 2010-01-26 17:15

Message:
Initial fix in r881.

Dan, could you by any chance rerun our existing water ccsd, ccd and
ccsd(t) example files (in data/basicGAMESS-US) with the settings used for
this run, i.e. open shell. I would like to make sure that the fix is bullet
proof.

BTW, it might be useful to create a sourceforge login - that way you would
be automatically updated of fixes to your reported bugs...

- Noel

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