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
• DOI: 10.1002/qua.560070407

✦ 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.