Subject: MOPAC Charges ?

From: <[email-masked]>
Date: Thu, 28 Mar 96 10:12:05 +0100

Dear CCLers,

MOPAC calculates "NET ATOMIC CHARGES" in a really simple manner: 
atom electron densities are calculated as a sum of the diagonal elements of 
the density matrix, and net atomic charges are then calculated by subtracting
this value from the core charge.
I know, there are much better methods for charge calculation (ESP...), however,
can anybody tell me, whether this method has a special name, or can give me a
literature reference ?

Thank you  

Martin

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*  Dr. Martin Mueller
*  Fraunhofer-Institute for Environmental Chemistry and Ecotoxicology
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