Dear Sirs,
I would like to use the fractional occupation option to generate a generic core-hole configuration (e.g. a hole in the 1s 1\sigma orbital of O2). the executable version of Psi4 has the keywords FRAC_OCC and FRAC_VAL. Is there something analogous for the Python interface too? If yes, where I may find information about that?
Thanks for your availability.
Best wishes,
Giorgio Visentin
Please see the tutorial for the Python interface. Any option that the executable can take, the Python interface can take.