Basis convergence and extrapolation
Research context
research method · established · As of 2026-10-10
Basis convergence must be tested separately for SCF and correlation contributions.
Key knowledge
Basis convergence must be tested separately for SCF and correlation contributions. Complete-basis extrapolation uses an assumed asymptotic sequence; sensitivity to basis family, cardinal numbers and extrapolation parameters is part of the reported model uncertainty.
Conditions and scope
- Diffuse functions can introduce near-linear dependence; numerical thresholds and the target observable must be reported.
Sources · 2
References
Sources retain their recorded scope. A source link alone does not establish verification of every statement.
Evidence and review
Complete-basis-set extrapolation: SCF and correlation extrapolation schemes and alpha parameters (relevant full-text sections); Psi4 SCF: Hartree–Fock theory and stability: Theory; orthogonalization; convergence and stability (relevant full-text sections)
2026-10-10 · Bounded author source inspection of basis convergence and extrapolation, including the stated conditions; independent branch review is recorded separately.
Entry details
Permanent link to this entry ↗- Record identity
- res-chem-basis-convergence
- Revision
- research.1
- Structured reference record
- Postgraduate & research reference