Functional and dispersion error
Research context
theory comparison · conditional · As of 2026-10-10
A larger orbital basis does not remove exchange-correlation functional error.
Key knowledge
A larger orbital basis does not remove exchange-correlation functional error. Hybrid fractions and empirical dispersion corrections introduce different approximations and parameters; comparing related observables against independent experiment or higher-level calculations tests transferability.
Conditions and scope
- Match electronic state, geometry, environment and observable; dispersion parameters are functional dependent.
Sources · 2
References
Sources retain their recorded scope. A source link alone does not establish verification of every statement.
Evidence and review
Density functional theory: Theory; exchange-correlation and hybrid functional specifications (relevant full-text sections); Empirical dispersion corrections: D3/D4 and geometrical counterpoise parameterization (relevant full-text sections)
2026-10-10 · Bounded author source inspection of functional and dispersion error, including the stated conditions; independent branch review is recorded separately.
Entry details
Permanent link to this entry ↗- Record identity
- res-chem-functional-error
- Revision
- research.1
- Structured reference record
- Postgraduate & research reference