| 6:46:33 AM PDT - Fri, May 4th 2012 |
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Dear Dalal,
That's correct. The charges on the subsystems are printed out separately. You should set the charge tag to +42 if your background PCs are -42 so that your total system is neutral. The charge tag is associated with the explicit QM part of your calculation. If you want to perform a charged calculation, for example, adding an electron. In this case you would just set the charge tag in the input to +41, so that your total system is -1 and similarly if you want to remove an electron.
We reworked this interface significantly in the 6.0 and 6.1 releases. Is there a specific reason you would like to use NWChem 5.1 ?
Best,
-Niri
niri.govind@pnnl.gov
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