Abstract
The ‘level-shifting’ technique of Saunders and Hillier is extended so as to allow guaranteed convergence of the restricted Hartree-Fock energy for many commonly found open-shell configurations. The proposed energy minimization scheme is compared with other procedures due to McWeeny, Roothaan and Segal. A test case calculation on the 2Σ+ ground state of boron oxide is described.
Keywords
Open shellHartree–Fock methodConvergence (economics)Wave functionMinificationFock spaceGround stateShell (structure)Energy minimizationBoronEnergy (signal processing)Scheme (mathematics)PhysicsAtomic physicsQuantum mechanicsMaterials scienceMathematicsMathematical analysisMathematical optimizationNuclear physics
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Publication Info
- Year
- 1974
- Type
- article
- Volume
- 28
- Issue
- 3
- Pages
- 819-828
- Citations
- 215
- Access
- Closed
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Cite This
Martyn F. Guest,
V. R. Saunders
(1974).
On methods for converging open-shell Hartree-Fock wave-functions.
Molecular Physics
, 28
(3)
, 819-828.
https://doi.org/10.1080/00268977400102171
Identifiers
- DOI
- 10.1080/00268977400102171