SCF convergence versus electronic stability
Research context
research method · established · As of 2026-10-10
Small energy and orbital-gradient residuals identify a stationary SCF solution, which may be unstable to allowed orbital rotations.
Key knowledge
Small energy and orbital-gradient residuals identify a stationary SCF solution, which may be unstable to allowed orbital rotations. Internal/external stability analysis and spin diagnostics help distinguish numerical convergence from a physically appropriate reference.
Conditions and scope
- Restricted/unrestricted references have different variational spaces; unrestricted determinants can be spin contaminated.
Sources · 1
References
Sources retain their recorded scope. A source link alone does not establish verification of every statement.
Evidence and review
Psi4 SCF: Hartree–Fock theory and stability: Theory; orthogonalization; convergence and stability (relevant full-text sections)
2026-10-10 · Bounded author source inspection of scf convergence versus electronic stability, including the stated conditions; independent branch review is recorded separately.
Entry details
Permanent link to this entry ↗- Record identity
- res-chem-scf-stability
- Revision
- research.1
- Structured reference record
- Postgraduate & research reference