A “Level–Shifting” method for converging closed shell Hartree–Fock wave functions
- 1 July 1973
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 7 (4) , 699-705
- https://doi.org/10.1002/qua.560070407
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 discussed.Keywords
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