I’m using Psi4 1.3.2 and I’m trying to access the calculated properties directly.
I can access the ESP points and the multipoles with the following code:
E, wfn = prop(“b3lyp”, properties=[“GRID_ESP”, “DIPOLE_POLARIZABILITIES”], return_wfn=True)
Vvals = wfn.oeprop.Vvals()
oeprop(wfn, ‘MULTIPOLE(4)’, title=‘multipoles’)
and for example:
dipole_x = wfn.variable(“Dipole X”)
Is it possible to access the calculated polarisability in a similar manner?
With kind regards,