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Multiconfigurational Hartree-Fock response functions (1983)

Jørgensen, Poul ; Swanstrøm, Peter ; Yeager, Danny L. ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 23 (1983), S. 959-971

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Details

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 linear, quadratic, and cubic response of a multiconfigurational Hartree-Fock state to a time independent one-electron perturbation has been derived. A comparison between the exact response functions as obtained from Rayleigh-Schrödinger perturbation theory and the multiconfigurational Hartree-Fock response functions allows a identification of matrix elements of the perturbation operator between the ground and excited states and between excited states. We discuss some ambiguities which result from such an identification.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560230319

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