Abstract
AbstractA one‐electron theory of many‐electron systems that explicitly describes electron–electron correlation may be based on the observation that antisymmetrized geminal power (AGP) states are completely characterized by the occupation numbers of their first‐order reduced density operators (FORDO) and a set of canonical general spin–orbitals (CGSOs), which are in general distinct from the natural general spin–orbitals. Because the FORDO alone does not determine an AGP state, a density matrix functional may be defined. A generalization of the independent‐particle Fock operator serves to express the total state energy in terms of ionization energies, kinetic energies, and potential energies of the CGSOs. A one‐electron picture of chemical bonding emerges from this theory. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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