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Equivalence restrictions and the brillouin condition for hartree–fock wave functions
Author(s) -
Carlson K. Douglas,
Whitman Donald R.
Publication year - 2009
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.560010608
Subject(s) - brillouin zone , hartree–fock method , equivalence (formal languages) , wave function , symmetry (geometry) , quantum mechanics , physics , mathematics , theoretical physics , pure mathematics , geometry
The Brillouin condition, that matrix elements of single‐replacement configuration interaction vanish, is a valuable consequence of the unrestricted Hartree–Fock method. This condition in general is not realized for restricted Hartree–Fock methods although these methods possess certain other practical advantages. The general applicability of the Brillouin condition is analyzed here in a formal manner that provides a useful framework for studying examples in which the condition is only approximately satisfied. A specific application to a symmetry‐ and equivalence‐restricted Hartree–Fock calculation of the 1 s ‐hole state of Ar + is presented.