DFT with a custom starting `Da` & `Db`

1

Hi Psi4 developers and community,

I was wondering if there’s a way to provide a custom density matrix initial guess to Psi4’s DFT and supply it to the SCF procedure instead of relying on the SAD guess.

For context I am trying to develop a machine learning model to predict the initial guess density matrix and I would like to see if it gives an improvement over the SAD guess.

2

No, but there is a way to use a custom Ca and Cb. Is that good enough?