Using Psi4 as an external optimizer

Happy to help. An addition that would likely be helpful for your loop.

from optking import optwrapper, convCheck

optwrapper.initialize_options({"g_convergence": "foo_bar"})

If you would like to use optking’s convergence machinery you can call this method. Works as seen in the Psi4 optking documentation. q_pivot is for IRCs.

def convCheck.conv_check(iterNum, oMolsys, dq, f, energies, q_pivot=None):