Power-Surface offers linear, quadratic, and higher-power least-square curve/surface fitting for the given column-wise numeric data. To perform the fitting, the aforesaid algebraic power series function is assumed, and then the sum of the squares of...

Force-on-Nuclei (FN) attempts to calculate the force acting on a nucleus in a molecule, using electron-density specifying 'cube' file for the given molecule. As per the Hellmann-Feynman electrostatic theorem, this force is simply the resultant of the...