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Spin projected extended Hartree‐Fock equations
Author(s) -
Mayer I.,
Ladik J.,
Biczó G.
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.560070313
Subject(s) - brillouin zone , spin (aerodynamics) , linear combination of atomic orbitals , hartree–fock method , mathematical physics , physics , quantum mechanics , mathematics , atomic orbital , thermodynamics , electron
The (spin projected) extended Hartree‐Fock equations are derived and discussed in the general (“many λ i ”) case. The derivation is based on the corresponding generalized Brillouin theorem, substituting in its expression the spin projected DODS Slater determinant as a linear combination of determinants. The expressions obtained for the elements of the different matrices ε cd ( c = a or b , and d = a or b ) occurring in the equations are analyzed. The transformation of the equations into the form of a pseudoeigenvalue problem and the LCAO form of the equations are given, too. Finally the relation to the Goddard's GF equations is discussed in detail.