| 11:09:40 AM PST - Fri, Nov 30th 2012 |
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Hi Lmyiop,
First of all lets think about the units. The code internally uses atomic units. So the units of length are Bohrs, the units of Charge are the elementary charge. However, the term you calculated by hand is only the nuclear term. The ESP in the .grid file is the total potential. So you need to add the potential due to the electrons as well. This is what the code calculated in hnd_elfcon in esp_esp.F line 45 (in my version).
I hope this helps, Huub
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