cclib-svn

[cclib-svn] SF.net SVN: cclib: [679] branches/orca/data/ORCA/basicORCA2.6

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Revision: 679
          http://svn.sourceforge.net/cclib/?rev=679&view=rev
Author:   atenderholt
Date:     2007-07-10 15:07:32 -0700 (Tue, 10 Jul 2007)

Log Message:
-----------
Orca test files: Realized the restricted single point calc was actually unrestricted without mocoeffs/overlaps, so it was redone. Also adding unrestricted single point.

Modified Paths:
--------------
    branches/orca/data/ORCA/basicORCA2.6/dvb_sp.inp
    branches/orca/data/ORCA/basicORCA2.6/dvb_sp.out

Added Paths:
-----------
    branches/orca/data/ORCA/basicORCA2.6/dvb_un_sp.inp
    branches/orca/data/ORCA/basicORCA2.6/dvb_un_sp.out


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[cclib-svn] SF.net SVN: cclib: [688] branches/orca/data/ORCA/basicORCA2.6

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Revision: 688
          http://svn.sourceforge.net/cclib/?rev=688&view=rev
Author:   atenderholt
Date:     2007-07-11 11:53:45 -0700 (Wed, 11 Jul 2007)

Log Message:
-----------
ORCA test files: added files for ir frequency calcs

Added Paths:
-----------
    branches/orca/data/ORCA/basicORCA2.6/dvb_ir.inp
    branches/orca/data/ORCA/basicORCA2.6/dvb_ir.out


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[cclib-svn] SF.net SVN: cclib: [694] branches/orca/data/ORCA/basicORCA2.6

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Revision: 694
          http://svn.sourceforge.net/cclib/?rev=694&view=rev
Author:   atenderholt
Date:     2007-07-12 21:33:09 -0700 (Thu, 12 Jul 2007)

Log Message:
-----------
ORCA data files: added raman calculations

Added Paths:
-----------
    branches/orca/data/ORCA/basicORCA2.6/dvb_raman.inp
    branches/orca/data/ORCA/basicORCA2.6/dvb_raman.out


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[cclib-svn] SF.net SVN: cclib: [707] branches/orca/data/ORCA/basicORCA2.6

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Revision: 707
          http://cclib.svn.sourceforge.net/cclib/?rev=707&view=rev
Author:   atenderholt
Date:     2007-08-03 14:09:47 -0700 (Fri, 03 Aug 2007)

Log Message:
-----------
ORCA data files: added MP2 calc for water and a TDDFT calc for dvb

Added Paths:
-----------
    branches/orca/data/ORCA/basicORCA2.6/dvb_td.inp
    branches/orca/data/ORCA/basicORCA2.6/dvb_td.out
    branches/orca/data/ORCA/basicORCA2.6/water_mp2.inp
    branches/orca/data/ORCA/basicORCA2.6/water_mp2.out


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