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Spin‐projected EHF method. II. The equations for successive optimization of the orbitals in the many‐electron case
Author(s) -
Mayer I.,
Kondász J.
Publication year - 1975
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.560090314
Subject(s) - atomic orbital , brillouin zone , spin (aerodynamics) , electron , quantum mechanics , physics , mathematics , thermodynamics
The extended Hartree–Fock equations of the spin‐projected scheme are derived in a form suitable for the construction of a surely convergent method of solution using successive optimization of the individual orbitals. The derivation is based on a specific form of the generalized Brillouin theorem.
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