Hello,

going step-by-step:

1) yes, you can easily visualize canonical MOs, several programs are available. Gasusview, Avogadro, Multiwfn, Molden or Jmol. The last two open so-called moldenfile.

2) I don't know why would you plot individual basis functions, and I am not aware of the possibility of visualizing them either. But moldenfile gives you a complete set of basis functions in your set and their coefficients in each MO.

3) why would you try to point basis functions either way? py will be oriented along the y-axis and so on. Throughout the SCF cycle, the expansion coefficients of MOs as a Linear Combination of AOs will be varied to lower the energy.

the basis functions are localized (have origin) on the nuclei. Each nucleus has its own local coordinate system and its own set of basic functions (depending on the chemical element), selected automatically taking into account symmetry. I don't think you will be able to change their orientation

Adam Matěj Thank you for your response- The project I am working on is for students to better visualize the quantitative calculations by comparing it to qualitative calculations taught in inorganic chemistry courses.

I am comparing qualitative results calculated from group theory to quantitative results from a computational calculation for a planar D5h symmetric molecule.

In the qualitative calculation, the py basis functions were oriented pointing towards the z axis to emphasize the symmetry. I would like to reflect that in the quantitative calculation so I can make a cleaner comparison.

I am using AOMix to print the coefficients from the computational calculation, however at the moment since the basis functions are not oriented as desired, I must do some trigonometry which is rather tedious. I also use the visualization software iqmol to visualize the basis functions, so having them oriented to emphasize symmetry would be useful.