I would like to generate wavefunctions as functions of spatial coordinates (X, Y, Z) using Gaussian G09 and then visualize them. How might I go about doing this? I am using Linux and my preferred visualization software is Gmolden.

  • $\begingroup$ What exactly do you mean by functions of spatial coordinates? The output from Gaussian (or any other QM software) would already express each orbital in X, Y and Z coordinates, and visualisation softwares display them in 3D too, by default. Do you mean to study the wavefunction along one coordinate only? $\endgroup$
    – S R Maiti
    Commented Sep 14, 2021 at 9:52