Print dipole moment contribution per orbital

1

Hi,

I know from the Hartree-Fock method, the electric part of dipole moment may be written as
-P_pq x_pq, where P_pq = \sum_i c_ip c_iq is the density matrix and x_pq = <p|x|q>

My question is, is there any method to print the contribution for each orbital, e.g., - c_ip c_iq x_pq? Possibly for natural orbital as well

For example, the following input


geom = """
nocom
noreorient
H 0. 0.  0.00
F  0. 0. 0.92
"""


mol = psi4.geometry(geom)


set {
  reference rhf
  basis cc-pvdz
}

set freeze_core false

energy('hf')
properties('hf', properties=['dipole'])

leads to

  Dipole Moment: [e a0]
     X:     0.0000      Y:     0.0000      Z:    -0.7695     Total:     0.7695

using Psi4 1.3.2, Git: Rev {HEAD} ecbda83. I want to have the contribution per orbital 1A1, 2A1, etc

2

Such a thing is theoretically possible, but not implemented in Psi4 right now. (And yes, this would need to use natural orbitals to generalize beyond single-determinant theories.)

What is your use case for this? Unless this is a very general thing that people might want, you may be better off doing this yourself in your input file. I can help with doing that.