Access to ao_multipoles from Psi4 API

1

Hi,

I am trying to access the ao_multipoles from the Psi4 API for testing a new method. Unlike the other integrals this does not seem to be implemented in mintshelper. Is it possible nonetheless to extract them in python?

With kind regards,
Derk Kooi

2

A quick look at the API files tells me the following:

If you only need quadrupoles, you can call mints().ao_quadrupole().

If you need ao_multipoles, it should be possible to access it from mints().factory().ao_multipoles().

3

Thanks for your reply. (Unfortunately) I need arbitrary order multipole integrals.

Based on your suggestion I tried the following:

wfn = psi4.core.Wavefunction.build(molecule, psi4.core.get_global_option(‘basis’))
mints = psi4.core.MintsHelper(wfn.basisset())

Then I can access the integral factory as mints.integral() and do something like mints_be.integral().ao_multipoles(2).compute_shell(0, 0), but how do I then extract the value?

4

Currently not possible, but we’ll get someone to code it up for you.

5

Thanks, that would be amazing!