| 4:35:56 PM PDT - Wed, Apr 4th 2012 |
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Yes, the grid file should contain the fitted potential at each grid point.
Reference: C. Chipot, B. Maigret, J.-L. Rivail, H.A. Sheraga, J. Phys. Chem., 96 (1992), p. 10276
Yes, the electrostatic potential in the property block is evaluated at the atomic positions only. I.e., no fitting required.
Bert
Quote:Chloe Mar 27th 7:38 pmI would like to have a little more information on the ESP module (when using "task ESP"). From what I understand, the plt file produced contains the potential profile to be plotted as an isosurface. What about the grid file generated? Does it contain the potential evaluated at each point of the grid?
How are those properties calculated or could you point me some reference to read about this.
And what about running "task dft property" with the ESP keyword in the property block? Is this the same calculation but evaluating the potential at the atomic coordinates?
Thanks,
Chloe |