From NWChem
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| 1:14:37 AM PST - Thu, Feb 9th 2012 |
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For example, if I want to make a five-site model of water, then I need to determine the charges not only on the nuclei of atoms, but also on the points representing the lone pair.
In general, the number of charged points does not correspond to the number of nuclei, and the spatial positions does not correspond to the spatial positions of the nuclei.
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Edited On 1:26:23 AM PST - Thu, Feb 9th 2012 by P99
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