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A “Level–Shifting” method for converging closed shell Hartree–Fock wave functions

✍ Scribed by V. R. Saunders; I. H. Hillier


Publisher
John Wiley and Sons
Year
1973
Tongue
English
Weight
333 KB
Volume
7
Category
Article
ISSN
0020-7608

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✦ Synopsis


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.


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