SCFConvergenceError

exception psi4.driver.SCFConvergenceError(eqn_description, iteration, wfn, e_conv, d_conv)

Error called for problems with SCF iterations.

Parameters

• wfn (psi4.core.Wavefunction) – Wavefunction at time of exception

• e_conv (float) – Change in energy for last iteration

• d_conv (float) – RMS change in density for last iteration