I am trying to run a g09 calculation for a D5h symmetric molecule using the HF/LANL2DZ level of theory. The molecule is pentagonal planar in geometry, and I would like to visualize the canonical orbitals and the basis functions used to generate the canonical orbitals.

I have gotten the calculation to converge easily, however I would like to have a visualization of the basis functions to reflect the D5h symmetry of the structure.

Is it possible to run the calculation such that the py basis functions of the terminal atoms in the pentagonal planar geometry point towards the center of the molecule? If so, what should I add to the route section of my gaussian input file?

Any help is appreciated!

Thank you

  • 4
    $\begingroup$ Wouldn't the p_y basis function point towards y-axis of the Cartesian coordinates? If so, then it would depend on the orientation of the molecule (which Gaussian will probably modify if you enforce a symmetry) $\endgroup$
    – S R Maiti
    Aug 1 at 4:38
  • $\begingroup$ The default for Gaussian seems to orient the basis functions on terminal atoms in the same direction as the global coordinate system. I asked around and apparently if you use the "polar" keyword it should orient the basis functions towards the center- however I have yet to run that calculation. $\endgroup$ Aug 1 at 23:46
  • $\begingroup$ So I ran the calculation using the "polar" keyword to no avail. The orientation of the basis functions are still in the same direction as the global coordinate system. I have been searching for keywords that could change the basis functions such that the py functions point towards the z axis (axis or rotation). $\endgroup$ Aug 3 at 2:50


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