Dear All,
Is it possible to get detailed NPA in PSI4? I mean, natural charges and occupations for each NO (Natural orbital) for each atom in the molecule?
There is, of course, psi4.oeprop(wfn,‘NO_OCCUPATIONS’), but by default it only outputs the occupations for HONO, LUNO and few more orbitals.
May be, I am missing something, but no instructions can be found in the manual on more advanced usage of this call.
Thanks.