[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 (Tracker Item Submitted) made by nobody
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Category: Parsers
Group: None
Status: Open
Resolution: None
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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