From: Noel O'B. <bao...@gm...> - 2007-03-02 11:05:10
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Running ccget mpenergies on the GAMESS-US output files, we get: Attempting to parse water_ccd.out mpenergies: [ [-2073.99919009]] Attempting to parse water_ccsd(t).out mpenergies: [ [-2073.99919009]] Attempting to parse water_ccsd.out mpenergies: [ [-2073.99919009]] Attempting to parse water_mp2.out mpenergies: [ [-2040.91709961]] Should I be worried about the difference in the values? The reason I ask now, is that I am wondering whether to include this code (the code for parsing mpenergies from CC calculations) in the release branch. Noel |