Exporting Natural Orbitals as wfn object to PsiAPI Python interface

build
1

Dear Sirs,
I would like to import natural orbitals to the Psi4 python interface, in order to enter them into the Psi4 function to compute one- and two-electron integrals (e.g. mo_eri(C, C, C, C)), as it is done, for instance, with Hartree-Fock or DFT molecular orbitals generated after a SCF calculation in Psi4. How may I import natural orbitals to the Psi4 python interface, provided this is possible?

Thanks for your time.
Kind regards,
Giorgio Visentin

2

To my knowledge the natural orbitals are not available through the Python API. However, to be sure, can you clarify which natural orbitals you want? Or do you just mean the eigenvectors of the correlated one-electron density?