cclib-svn

[cclib-svn] SF.net SVN: cclib: [674] branches/orca/src/cclib/parser/orcaparser.py

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Revision: 674
          http://svn.sourceforge.net/cclib/?rev=674&view=rev
Author:   atenderholt
Date:     2007-07-09 20:01:44 -0700 (Mon, 09 Jul 2007)

Log Message:
-----------
ORCA parser: handle orbital energies, and coords if not an optimization

Modified Paths:
--------------
    branches/orca/src/cclib/parser/orcaparser.py


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[cclib-svn] SF.net SVN: cclib: [676] branches/orca/src/cclib/parser/orcaparser.py

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Revision: 676
          http://svn.sourceforge.net/cclib/?rev=676&view=rev
Author:   atenderholt
Date:     2007-07-10 12:24:27 -0700 (Tue, 10 Jul 2007)

Log Message:
-----------
Orca parser: support the overlap matrix, which is only printed if the following is included:

%output
  Print[ P_Overlap ] 1
end

unsure of what the differences between the overlap and the one-electron integral matrices are

Modified Paths:
--------------
    branches/orca/src/cclib/parser/orcaparser.py


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[cclib-svn] SF.net SVN: cclib: [677] branches/orca/src/cclib/parser/orcaparser.py

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Revision: 677
          http://svn.sourceforge.net/cclib/?rev=677&view=rev
Author:   atenderholt
Date:     2007-07-10 14:30:27 -0700 (Tue, 10 Jul 2007)

Log Message:
-----------
ORCA Parser: minor bug fix when handling orbital energies of restricted calcs

Modified Paths:
--------------
    branches/orca/src/cclib/parser/orcaparser.py


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[cclib-svn] SF.net SVN: cclib: [678] branches/orca/src/cclib/parser/orcaparser.py

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Revision: 678
          http://svn.sourceforge.net/cclib/?rev=678&view=rev
Author:   atenderholt
Date:     2007-07-10 14:59:21 -0700 (Tue, 10 Jul 2007)

Log Message:
-----------
ORCA parser: Added support for parsing mocoeffs of restricted calcs, provided Print[ P_MOs ] 1 is added to the output section of an input file.

Modified Paths:
--------------
    branches/orca/src/cclib/parser/orcaparser.py


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[cclib-svn] SF.net SVN: cclib: [680] branches/orca/src/cclib/parser/orcaparser.py

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Revision: 680
          http://svn.sourceforge.net/cclib/?rev=680&view=rev
Author:   atenderholt
Date:     2007-07-10 16:25:25 -0700 (Tue, 10 Jul 2007)

Log Message:
-----------
Orca parser: minor code change to work with beta spins of mocoeffs

Modified Paths:
--------------
    branches/orca/src/cclib/parser/orcaparser.py


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[cclib-svn] SF.net SVN: cclib: [681] branches/orca/src/cclib/parser/orcaparser.py

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Revision: 681
          http://svn.sourceforge.net/cclib/?rev=681&view=rev
Author:   atenderholt
Date:     2007-07-10 17:35:08 -0700 (Tue, 10 Jul 2007)

Log Message:
-----------
ORCA parser: Added charge and multiplicity attributes; also parser geotargets and geovalues

Modified Paths:
--------------
    branches/orca/src/cclib/parser/orcaparser.py


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[cclib-svn] SF.net SVN: cclib: [689] branches/orca/src/cclib/parser/orcaparser.py

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Revision: 689
          http://svn.sourceforge.net/cclib/?rev=689&view=rev
Author:   atenderholt
Date:     2007-07-11 11:54:11 -0700 (Wed, 11 Jul 2007)

Log Message:
-----------
ORCA parser: Added code for handling ir frequencies and intensities; units of intensities might be incorrect for the cclib standard

Modified Paths:
--------------
    branches/orca/src/cclib/parser/orcaparser.py


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[cclib-svn] SF.net SVN: cclib: [693] branches/orca/src/cclib/parser/orcaparser.py

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Revision: 693
          http://svn.sourceforge.net/cclib/?rev=693&view=rev
Author:   atenderholt
Date:     2007-07-12 11:51:42 -0700 (Thu, 12 Jul 2007)

Log Message:
-----------
Orca parser: two bug fixes related to duplicated aonames and mocoeffs > 9.99999

Modified Paths:
--------------
    branches/orca/src/cclib/parser/orcaparser.py


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[cclib-svn] SF.net SVN: cclib: [695] branches/orca/src/cclib/parser/orcaparser.py

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Revision: 695
          http://svn.sourceforge.net/cclib/?rev=695&view=rev
Author:   atenderholt
Date:     2007-07-12 21:33:33 -0700 (Thu, 12 Jul 2007)

Log Message:
-----------
ORCA parser: added support for raman calculations

Modified Paths:
--------------
    branches/orca/src/cclib/parser/orcaparser.py


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