| 1:14:00 PM PST - Wed, Nov 24th 2010 |
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These jobs consist of two parts: geometry optimization, followed by RI-MP2 single point.
The optimization input example is here
The RI-MP2 input is here
I am a bit of newbie to nwchem, so any suggestions would be great. I'm running these jobs on kraken and athena (Cray XT5 and XT4, respectively).
Just to clarify my problem, I was comparing nwchem 5.1 and 6.0. I got the following results:
Condition 1) 48 processors, nwchem5.1, 1 integral passes, Correlation Energy = -6.913725423871115
Condition 2) 40 processors, nwchem6.0, 2 integral passes, Correlation Energy = -3.9...something
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