Hello Psi4 Communnity,

I was running a Hartree-Fock calculation and was returning the alpha and beta coefficients at the end.

What I am trying to do now is to find out which coefficients belong to which atom and basically create a list for each atom with its coefficients. Is there a way to assign the coefficients to each atom they correspond to, since I am struggling to find a pattern by simply investigating the values?

Kind Regards,

Natu