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 $Q$ mathend000# if present).

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

In order to prevent the calculation of singularities at the positions of nuclei, for gridpoints that are closer to a nucleus than $10^{-6}$ mathend000# 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.