I would like to produce a density cube file, but only with valence electrons. A bit like the cube file produced when ECP is used for core electrons.
How do I do this easiest? Can I remove core electrons from wfn Da and DB before making cubefile, or should I modify in cubeprop.cc (how)?
It would be good to comment on the following PR which may do what you need: https://github.com/psi4/psi4/pull/1138
And follow up question: How to pickle wfn Da and Db for later use?
That has been on a wishlist for a long time unfortunately: https://github.com/psi4/psi4/issues/887