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Electrostatic potentials

In an analogous way electrostatic potentials can be calculated on grids.

$pointval pot

leads to calculation of the electrostatic potential of electrons and nuclei (and external constant electric fields and point charges $ Q$ if present).

$\displaystyle V(\vec{R}_P)=- \int \frac{\rho(\vec{r})}{r_{Pr}} \mathrm{d}^3\vec...
...m_{A}\frac{Z_A}{R_{PA}} +\Big( \vec{R}_P\vec{E} +\sum_{Q}\frac{Q}{R_{PQ}} \Big)$ (12.2)

In order to prevent the calculation of singularities at the positions of nuclei, for gridpoints that are closer to a nucleus than $ 10^{-6}$ a.u. the charge of the respective nucleus is omitted in the calculation of the electrostatic potential for these points. The output files are termed tp.plt, sp.plt, etc.