PDCharges

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8:26:44 AM PST - Mon, Feb 13th 2012
Quote:Bert Feb 10th 6:05 pm Geometry bq 1.0 0.5 0.0 charge 0.2 O 1.1 0.5 0.0 H 2.1 0.5 0.5 H 2.1 0.5 -0.5 end bq is not an atom but a point charge with the charge you can define. Bert This does not wort with DFT

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