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Etudes en methode de Hartree-Fock avec projection. I. Fonctions propres de S2. Evaluation de l'energie (1969)

Lefebvre, R. ; Prat, R. F.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 3 (1969), S. 93-105

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The rotational projection operator previously introduced [12] serves here to build up an explicit formula for the non-relativistic energy associated with a spin-projected determinant. Corresponding orbitals are used throughout, and interchange of configuration space and Euler angles integrations provides rapidly an energy expression previously obtained either by use of Löwdin's projector (via first- and second-order density matrices (8)) or by mixed space and spin permutation operator (GF method (9)).

Additional Material: 2 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560030113

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