Spin projected extended Hartree‐Fock equations | Zendy

Mayer I. | Zendy; Ladik J. | Zendy; Biczó G. | Zendy

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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.

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