SCFConvergenceError

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

Error called for problems with SCF iterations.

Parameters:

• eqn_description (str) – Type of QC routine that has failed (e.g., SCF preiterations).

• iteration (int) – Iteration number on which routine failed.

• 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.

message

Human readable string describing the exception.

Type:

str

iteration

Iteration number on which routine failed.

Type:

int

wfn

Wavefunction at time of exception.

Type:

psi4.core.Wavefunction

e_conv

Change in energy for last iteration.

Type:

float

d_conv

RMS change in density for last iteration.

Type:

float