ISSN:
1432-2234
Keywords:
Reduced density matrices
;
Natural orbitals
;
Extended Koopmans' theorem
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary The completeness of the natural orbitals with nonzero occupation numbers is examined for several model Hamiltonians and for the helium atom. It is demonstrated that whether the occupied natural orbitals form complete sets depends on the nature of the electron-electron interaction in the model Hamiltonian. Discrepancies in the extant proofs of the exactness and inexactness of the extended Koopmans' theorem are resolved.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113512
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