| 10:40:53 AM PST - Fri, Nov 30th 2012 |
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The electrostatic potential does not come from the nuclear contribution only, which is what you are assuming. There is also a contribution of the electron density. I would recommend you read the literature or a text book about what the electrostatic potential is.
If you would looked before the code section you show, you would see code that calculates the potential_form_shell_pair, where it calculates the electronic contribution to the ESP.
The units are in atomic units.
Bert
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