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A “Level–Shifting” method for converging closed shell Hartree–Fock wave functions
Author(s) -
Saunders V. R.,
Hillier I. H.
Publication year - 1973
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560070407
Subject(s) - hartree–fock method , convergence (economics) , open shell , hartree , shell (structure) , wave function , physics , classical mechanics , quantum electrodynamics , quantum mechanics , statistical physics , materials science , economics , composite material , economic growth
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.