SCF Control

The SCF procedure can be tuned with a range of convergence and stability options. The examples below cover the most common scenarios:

• Convergence & DIIS — Tightening thresholds, configuring the DIIS subspace, disabling DIIS when it oscillates, and using level shifting or Fermi broadening for difficult cases.
• Level Shift / Direct SCF — Static and dynamic level shifting for near-degenerate systems, and direct SCF mode that recomputes ERIs on the fly to save memory for large molecules.

All SCF controls go in the SCF section. See the SCF Section for the full keyword reference.