How can I project the Gaussian functions onto a basis of atomic orbitals?

feature-request
1

Dear Psi4 community members,

I am learning to use Psi4 and am still familiarizing myself with the software. At the moment, I am studying the bonding properties of Fe2O3, as a test. However, all the results are given in terms of Gaussian functions, where, for each shell, we have the coefficients and exponents of the Gaussians. My questions is: How can I project the Gaussian functions onto a basis of atomic orbitals? Can this be done? I would very appreciate any help.

2

I don’t understand what you mean. You say that the “results” of your study of “bonding properties” are given in terms of Gaussian functions. Can you show me these “results”?

My best guess is that you’re trying to say, “I want to identify the AOs that are significant for the Fe2O3 valence bonding orbitals, but when I read the orbital coefficients, they write the orbital as a sum of gaussians, not as a sum of atomic orbitals.”