From NWChem
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| 10:41:07 AM PST - Mon, Jan 9th 2012 |
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To follow up on #1. What I meant there was to take QM geometry as it is generated now in the failed run (it should be written out there somewhere) and run it through exactly the same input file but with QM/MM keywords removed. This is will ensure that we have near mirror copy of what you trying to run but with QM/MM layer removed. Perhaps, this is what you have already done.
Also at this point let us take this offline to direct email interaction. I will post back here once the problem is resolved
Marat
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Edited On 10:41:59 AM PST - Mon, Jan 9th 2012 by Marat
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