I would like to calculate the electrostatic potential and field on a grid from my own, custom density matrix. This is very similar to Cube file from arbitrary density matrix, but with one big difference. I want to specify new basis sets for my density matrix. I am representing my density in an auxiliary basis, rho = sum(c_i * phi_i), so my density matrix will not be square. It will have dimension (num_aux_ao, 1), using the
Is there any way psi4 can do this right now? It looks to me like the
cubeprop code or the analogous code in
oeprop would be a decent place to start.