cclib-svn

[cclib-svn] SF.net SVN: cclib: [271] trunk/data/Gaussian/basicGaussian03

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

Revision: 271
Author:   baoilleach
Date:     2006-07-28 01:03:35 -0700 (Fri, 28 Jul 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=271&view=rev

Log Message:
-----------
Data: Adding dvb_sp_basis, a SP calc with basis set information.

Modified Paths:
--------------
    trunk/data/Gaussian/basicGaussian03/metadata.txt

Added Paths:
-----------
    trunk/data/Gaussian/basicGaussian03/dvb_sp_basis.gjf
    trunk/data/Gaussian/basicGaussian03/dvb_sp_basis.log

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[cclib-svn] SF.net SVN: cclib: [326] trunk/data/Gaussian/basicGaussian03

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

Revision: 326
Author:   baoilleach
Date:     2006-08-28 08:49:04 -0700 (Mon, 28 Aug 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=326&view=rev

Log Message:
-----------
Data files: Added a dvb_un_sp_b *with* symmetry, as it currently fails a test for the number of mosyms, which is zero.

Modified Paths:
--------------
    trunk/data/Gaussian/basicGaussian03/metadata.txt

Added Paths:
-----------
    trunk/data/Gaussian/basicGaussian03/dvb_un_sp_b.gjf
    trunk/data/Gaussian/basicGaussian03/dvb_un_sp_b.log

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[cclib-svn] SF.net SVN: cclib: [333] trunk/data/Gaussian/basicGaussian03

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

Revision: 333
          http://svn.sourceforge.net/cclib/?rev=333&view=rev
Author:   baoilleach
Date:     2006-09-13 12:08:45 -0700 (Wed, 13 Sep 2006)

Log Message:
-----------
Adding an output file where the gbasis data was created using gfprint, rather than gjinput. The information is not currently extracted, but neither does it cause an error.

Added Paths:
-----------
    trunk/data/Gaussian/basicGaussian03/dvb_sp_basis_b.gjf
    trunk/data/Gaussian/basicGaussian03/dvb_sp_basis_b.log


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[cclib-svn] SF.net SVN: cclib: [370] trunk/data/Gaussian/basicGaussian03

[<ate...@us...>]

Revision: 370
          http://svn.sourceforge.net/cclib/?rev=370&view=rev
Author:   atenderholt
Date:     2006-10-13 10:29:18 -0700 (Fri, 13 Oct 2006)

Log Message:
-----------
Added a Gaussian test file for psuedopotentials.

Added Paths:
-----------
    trunk/data/Gaussian/basicGaussian03/Mo4OCl4-sp.com
    trunk/data/Gaussian/basicGaussian03/Mo4OCl4-sp.log


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[cclib-svn] SF.net SVN: cclib: [466] trunk/data/Gaussian/basicGaussian03

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

Revision: 466
          http://svn.sourceforge.net/cclib/?rev=466&view=rev
Author:   baoilleach
Date:     2007-01-24 03:36:48 -0800 (Wed, 24 Jan 2007)

Log Message:
-----------
data: Gaussian example files for MPx calculations.

Added Paths:
-----------
    trunk/data/Gaussian/basicGaussian03/water_mp2.com
    trunk/data/Gaussian/basicGaussian03/water_mp2.log
    trunk/data/Gaussian/basicGaussian03/water_mp3.com
    trunk/data/Gaussian/basicGaussian03/water_mp3.log
    trunk/data/Gaussian/basicGaussian03/water_mp4.com
    trunk/data/Gaussian/basicGaussian03/water_mp4.log
    trunk/data/Gaussian/basicGaussian03/water_mp5.com
    trunk/data/Gaussian/basicGaussian03/water_mp5.log


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[cclib-svn] SF.net SVN: cclib: [578] trunk/data/Gaussian/basicGaussian03

[<la...@us...>]

Revision: 578
          http://svn.sourceforge.net/cclib/?rev=578&view=rev
Author:   langner
Date:     2007-03-18 07:27:11 -0700 (Sun, 18 Mar 2007)

Log Message:
-----------
Added CIS(D) test files for Gaussian (does not parse them correctly yet, though).

Added Paths:
-----------
    trunk/data/Gaussian/basicGaussian03/water_cisd.com
    trunk/data/Gaussian/basicGaussian03/water_cisd.log


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[cclib-svn] SF.net SVN: cclib: [640] trunk/data/Gaussian/basicGaussian03

[<la...@us...>]

Revision: 640
          http://svn.sourceforge.net/cclib/?rev=640&view=rev
Author:   langner
Date:     2007-06-10 11:22:15 -0700 (Sun, 10 Jun 2007)

Log Message:
-----------
Reran tests in basicGaussian03 that were fone with Gaussian 98; removed executable keyword from data files.

Modified Paths:
--------------
    trunk/data/Gaussian/basicGaussian03/metadata.txt
    trunk/data/Gaussian/basicGaussian03/water_mp2.log
    trunk/data/Gaussian/basicGaussian03/water_mp3.log
    trunk/data/Gaussian/basicGaussian03/water_mp4.log
    trunk/data/Gaussian/basicGaussian03/water_mp5.log

Property Changed:
----------------
    trunk/data/Gaussian/basicGaussian03/C_bigbasis.gjf
    trunk/data/Gaussian/basicGaussian03/dvb_gopt.gjf
    trunk/data/Gaussian/basicGaussian03/dvb_gopt.out
    trunk/data/Gaussian/basicGaussian03/dvb_ir.gjf
    trunk/data/Gaussian/basicGaussian03/dvb_ir.out
    trunk/data/Gaussian/basicGaussian03/dvb_raman.gjf
    trunk/data/Gaussian/basicGaussian03/dvb_raman.out
    trunk/data/Gaussian/basicGaussian03/dvb_sp.gjf
    trunk/data/Gaussian/basicGaussian03/dvb_sp.out
    trunk/data/Gaussian/basicGaussian03/dvb_sp_basis.gjf
    trunk/data/Gaussian/basicGaussian03/dvb_sp_basis_b.gjf
    trunk/data/Gaussian/basicGaussian03/dvb_td.gjf
    trunk/data/Gaussian/basicGaussian03/dvb_td.out
    trunk/data/Gaussian/basicGaussian03/dvb_un_sp.gjf
    trunk/data/Gaussian/basicGaussian03/dvb_un_sp.out
    trunk/data/Gaussian/basicGaussian03/dvb_un_sp_b.gjf


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[cclib-svn] SF.net SVN: cclib: [642] trunk/data/Gaussian/basicGaussian03

[<la...@us...>]

Revision: 642
          http://svn.sourceforge.net/cclib/?rev=642&view=rev
Author:   langner
Date:     2007-06-10 15:45:16 -0700 (Sun, 10 Jun 2007)

Log Message:
-----------
Minor: unnecessary lines at beggining of input test files.

Modified Paths:
--------------
    trunk/data/Gaussian/basicGaussian03/water_mp3.com
    trunk/data/Gaussian/basicGaussian03/water_mp4.com
    trunk/data/Gaussian/basicGaussian03/water_mp5.com


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