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).
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