Is it possible to use ECPs in PSI4?

There is nothing in the manual regarding the use of effective core potentials (ECPs) in PSI4. Is it possible to use such for many-electron atoms, and if so, how are they implemented? If it is not possible to use them, are there any plans for making them usable in PSI4?

Thank you.

Gerry Hoffman

Hi Gerry,
They are not currently available in Psi4; however, we do have someone working on them.

@andysim Do you have any idea on a ETA for this?

Hi Gerry,

I have most of the infrastructure in place now so, if debugging goes smoothly, I hope to have a preliminary version (energies only) within the next couple of weeks. I should be able to implement a simple scheme that does finite difference ECP gradients to give us forces, until we have the analytic gradients. I’ll ping back when we have the code in the main repository,



1 Like