Digitale Medien
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
32 (1987), S. 711-722
ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Extended Hartree-Fock (EHF) equations are developed for the general open-shell case using a modified pair-orthogonality-constrained variation (POCV) method. The EHF energy is expressed in terms of corresponding orbitals that are required to remain orthogonal and paired for all arbitrary infinitesimal variations.The Euler equations for each set of orbitals are reduced to unique pseudosecular equations, the LCAO form of which may easily be derived. The Euler equations and the expressions obtained for the off-diagonal elements of the ∊γδ (γ, δ = a or b) matrices for the closed-shell case are identical to those obtained by Mayer, who used the generalized Brillouin theorem method. However, the present method yields equations for both closed- and open-shell cases and for any spin state.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560320609
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