A quality test for the Hartree-Fock-Roothaan SCF wave functions
✍ Scribed by J. A. Sordo; L. Pueyo
- Publisher
- John Wiley and Sons
- Year
- 1985
- Tongue
- English
- Weight
- 206 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
We have solved the atomic Hartree᎐Fock equations by using the algebraic approach, expanding the single-particle radial wave function in terms of a Ž . modified Gaussian type orbitals GTOs basis. Several atomic properties such as Kato's cusp condition for the electron density or the correct asymptoti
## Abstract A discussion of Hartree damping in closed‐shell Hartree‐Fock theory is given indicating when the method might force convergence of intrinsically divergent cases. An alternative, but closely related principle, “level shifting” is described, and the advantages of the latter procedure disc