cclib-svn

[cclib-svn] SF.net SVN: cclib: [256] trunk/data/GAMESS-UK/basicGAMESS-UK

[<bao...@us...>]

Revision: 256
Author:   baoilleach
Date:     2006-07-22 01:08:55 -0700 (Sat, 22 Jul 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=256&view=rev

Log Message:
-----------
Adding a geometry optimization in internal coordinates.

Modified Paths:
--------------
    trunk/data/GAMESS-UK/basicGAMESS-UK/metadata.txt

Added Paths:
-----------
    trunk/data/GAMESS-UK/basicGAMESS-UK/dvb_gopt_c.in
    trunk/data/GAMESS-UK/basicGAMESS-UK/dvb_gopt_c.out

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[cclib-svn] SF.net SVN: cclib: [258] trunk/data/GAMESS-UK/basicGAMESS-UK

[<bao...@us...>]

Revision: 258
Author:   baoilleach
Date:     2006-07-23 02:40:18 -0700 (Sun, 23 Jul 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=258&view=rev

Log Message:
-----------
Data: Adding geo-opt calc with SCF convergence information

Modified Paths:
--------------
    trunk/data/GAMESS-UK/basicGAMESS-UK/metadata.txt

Added Paths:
-----------
    trunk/data/GAMESS-UK/basicGAMESS-UK/dvb_gopt_d.in
    trunk/data/GAMESS-UK/basicGAMESS-UK/dvb_gopt_d.out

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[cclib-svn] SF.net SVN: cclib: [286] trunk/data/GAMESS-UK/basicGAMESS-UK

[<bao...@us...>]

Revision: 286
Author:   baoilleach
Date:     2006-08-04 05:57:44 -0700 (Fri, 04 Aug 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=286&view=rev

Log Message:
-----------
Data: Adding GAMESS-UK SP calcs (res and unres) which used the FORMAT HIGH directive. This ensures that all of the virtual orbitals are printed, and now just the lowest 5.

Added Paths:
-----------
    trunk/data/GAMESS-UK/basicGAMESS-UK/dvb_sp_b.in
    trunk/data/GAMESS-UK/basicGAMESS-UK/dvb_sp_b.out
    trunk/data/GAMESS-UK/basicGAMESS-UK/dvb_un_sp_b.in
    trunk/data/GAMESS-UK/basicGAMESS-UK/dvb_un_sp_b.out

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[cclib-svn] SF.net SVN: cclib: [521] trunk/data/GAMESS-UK/basicGAMESS-UK

[<bao...@us...>]

Revision: 521
          http://svn.sourceforge.net/cclib/?rev=521&view=rev
Author:   baoilleach
Date:     2007-02-16 06:16:01 -0800 (Fri, 16 Feb 2007)

Log Message:
-----------
GAMESS-UK MPx test files: Uploaded test files for MP2 and MP3, which seems to be all that's available.

Added Paths:
-----------
    trunk/data/GAMESS-UK/basicGAMESS-UK/water_mp2.in
    trunk/data/GAMESS-UK/basicGAMESS-UK/water_mp2.out
    trunk/data/GAMESS-UK/basicGAMESS-UK/water_mp3.in
    trunk/data/GAMESS-UK/basicGAMESS-UK/water_mp3.out


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[cclib-svn] SF.net SVN: cclib: [542] trunk/data/GAMESS-UK/basicGAMESS-UK

[<bao...@us...>]

Revision: 542
          http://svn.sourceforge.net/cclib/?rev=542&view=rev
Author:   baoilleach
Date:     2007-02-22 13:22:02 -0800 (Thu, 22 Feb 2007)

Log Message:
-----------
GAMESS-UK data files for coreelectrons

Added Paths:
-----------
    trunk/data/GAMESS-UK/basicGAMESS-UK/MoOCl4-sp.in
    trunk/data/GAMESS-UK/basicGAMESS-UK/MoOCl4-sp.out


This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.