Scf calculation with modified core hamiltonian?

1

Hi all,

I’m trying to run a Hartree-Fock calculation with an embedding potential. This potential could be applied by modifying the core Hamiltonian, and then doing an scf calculation as normal.

So is there any way that I can run an scf calculation with a modified core Hamiltonian?(preferably a python-side method).

Any help would be appreciated (including just telling this it isn’t reasonably possible).

Thanks in advance

2

Nothing super easy Py-side comes to mind. If you want something really easy you can try out this. That script runs about as fast as the Psi4 internal SCF as it offloads the major computations to Psi4.

3

Thanks for the quick response, that looks great.