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[cclib-svn] SF.net SVN: cclib: [54] trunk/data/GAMESS/basicPCGAMESS
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From: <bao...@us...> - 2006-04-04 15:28:39
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Revision: 54 Author: baoilleach Date: 2006-04-04 08:28:30 -0700 (Tue, 04 Apr 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=54&view=rev Log Message: ----------- Adding a line for the machine type, e.g. Pentium 4 to the metadata for the example calculations. Modified Paths: -------------- trunk/data/GAMESS/basicPCGAMESS/metadata.txt Added Paths: ----------- trunk/data/Gaussian/basicGaussian03/metadata.txt Modified: trunk/data/GAMESS/basicPCGAMESS/metadata.txt =================================================================== --- trunk/data/GAMESS/basicPCGAMESS/metadata.txt 2006-04-04 08:33:23 UTC (rev 53) +++ trunk/data/GAMESS/basicPCGAMESS/metadata.txt 2006-04-04 15:28:30 UTC (rev 54) @@ -1,4 +1,5 @@ PC-GAMESS v.6.2 build 2068 -WinXP +Windows XP +Pentium ?? Original input file created using GaussView with C2h symmetry and saved as Cartesian coordinates. -After GeoOpt of this, the final coordinates were used as the input for a single point energy calculations (unrestricted, no sym) and an IR calculation. For the Raman calculation, the $GRAD and $HESS sections were cut from the PUNCH file of the IR calc and pasted into the Raman calc input file. \ No newline at end of file +After GeoOpt of this, the final coordinates were used as the input for a single point energy calculations (unrestricted, no sym) and an IR calculation. For the Raman calculation, the $GRAD and $HESS sections were cut from the PUNCH file of the IR calc and pasted into the Raman calc input file. Added: trunk/data/Gaussian/basicGaussian03/metadata.txt =================================================================== --- trunk/data/Gaussian/basicGaussian03/metadata.txt (rev 0) +++ trunk/data/Gaussian/basicGaussian03/metadata.txt 2006-04-04 15:28:30 UTC (rev 54) @@ -0,0 +1,4 @@ +Gaussian 03, Revision B.04 +Windows XP +Pentium ?? +Original Z-matrix created using GaussView (as far as I remember). This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
