| 7:23:02 AM PDT - Tue, Aug 21st 2012 |
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Hi Bert,
Is it? This explains why it cannot be evaluated at the position of the nuclei.
Now, what I would like to understand is how the "Total Potential" is calculated with the esp keyword in the property block. This potential is evaluated at the atomic position. From the shape of the potential, I would guess that it has something to do with the core potential of the atoms. This gives a potential which is completely different from the one in the grid file and also different from the ESP printed at atomic positions when calling "task esp".
I also really need to know if this potential (in the property block) is expressed in units of energy (hartrees) or potential (some atomic unit equivalent to volts) as both have opposite signs.
Thanks,
Chloe
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