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From: <la...@us...> - 2009-07-20 15:21:06
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Revision: 859
http://cclib.svn.sourceforge.net/cclib/?rev=859&view=rev
Author: langner
Date: 2009-07-20 15:20:58 +0000 (Mon, 20 Jul 2009)
Log Message:
-----------
Small fix to bypass assertion failures for Gaussian ONIOM calcs. Note that this does not mean ONION output is parsed, it merely does not crash cclib.
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2010-04-07 10:25:53
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Revision: 904
http://cclib.svn.sourceforge.net/cclib/?rev=904&view=rev
Author: langner
Date: 2010-04-07 10:25:47 +0000 (Wed, 07 Apr 2010)
Log Message:
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Partly introduced patch by gmagoon, fixing scfenergies and homos for the regression QVGXLLKOCUKJST-UHFFFAOYAJmult3Fixed.out
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2010-04-09 14:27:30
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Revision: 907
http://cclib.svn.sourceforge.net/cclib/?rev=907&view=rev
Author: langner
Date: 2010-04-09 14:27:24 +0000 (Fri, 09 Apr 2010)
Log Message:
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Added code for atommasses to Gaussian.
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2011-07-17 20:23:58
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Revision: 949
http://cclib.svn.sourceforge.net/cclib/?rev=949&view=rev
Author: langner
Date: 2011-07-17 20:23:52 +0000 (Sun, 17 Jul 2011)
Log Message:
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Fixed bug 1756789: moenergies will contain numpy.nan when Gaussian prints garbage.
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2012-01-29 21:04:28
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Revision: 954
http://cclib.svn.sourceforge.net/cclib/?rev=954&view=rev
Author: langner
Date: 2012-01-29 21:04:22 +0000 (Sun, 29 Jan 2012)
Log Message:
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Add warning about missing basis functions in overlap matrix block
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <ate...@us...> - 2012-07-02 21:30:00
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Revision: 969
http://cclib.svn.sourceforge.net/cclib/?rev=969&view=rev
Author: atenderholt
Date: 2012-07-02 21:29:54 +0000 (Mon, 02 Jul 2012)
Log Message:
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Gaussian parser: modify __main__ to allow additional cmd-line args
* If one argument, assume filename and attempt to parse
* If extra arguments, assume these are cclib data attributes, and
print these if they are in the resulting ccData object
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <ate...@us...> - 2012-07-02 21:56:38
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Revision: 970
http://cclib.svn.sourceforge.net/cclib/?rev=970&view=rev
Author: atenderholt
Date: 2012-07-02 21:56:32 +0000 (Mon, 02 Jul 2012)
Log Message:
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Gaussian parser: minor fix to allow anti-ferromagentic coupling in fragments
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <ate...@us...> - 2012-07-03 00:01:28
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Revision: 971
http://cclib.svn.sourceforge.net/cclib/?rev=971&view=rev
Author: atenderholt
Date: 2012-07-03 00:01:21 +0000 (Tue, 03 Jul 2012)
Log Message:
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Gaussian parser: fix to skip parsing MO coeffs from fragment calculations
* Gaussian 09 supports fragment guess wavefunctions, which gives output
similar to counterpoise calculations. This framework is used to skip
parsing the fragment MO coeffs.
* Add a small check to make sure nmo isn't re-assigned like was done for
nbasis.
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <ate...@us...> - 2012-07-03 21:31:26
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Revision: 972
http://cclib.svn.sourceforge.net/cclib/?rev=972&view=rev
Author: atenderholt
Date: 2012-07-03 21:31:20 +0000 (Tue, 03 Jul 2012)
Log Message:
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Gaussian parser: a fix to parsing aooverlaps for mulit-fragment calcs
* Following previous commits, keep overlap matrices from subsequent
fragment output for counterpoise and multi-fragment guess calcs
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2012-10-06 09:50:37
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Revision: 981
http://cclib.svn.sourceforge.net/cclib/?rev=981&view=rev
Author: langner
Date: 2012-10-06 09:50:31 +0000 (Sat, 06 Oct 2012)
Log Message:
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Add support form atomcharges (Mulliken) or Gaussian
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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From: <la...@us...> - 2013-09-18 22:11:00
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Revision: 1061
http://sourceforge.net/p/cclib/code/1061
Author: langner
Date: 2013-09-18 22:10:55 +0000 (Wed, 18 Sep 2013)
Log Message:
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Parse natural atom charges for Gaussian (request of Fedor Zhuravlev
Modified Paths:
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trunk/src/cclib/parser/gaussianparser.py
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