SCFConvergenceError¶
- exception psi4.driver.SCFConvergenceError(eqn_description, iteration, wfn, e_conv, d_conv)[source]¶
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 (
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.
- iteration¶
Iteration number on which routine failed.
- wfn¶
Wavefunction at time of exception.
- e_conv¶
Change in energy for last iteration.
- d_conv¶
RMS change in density for last iteration.
