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Corrections to coupled Hartree-Fock theory: the rearrangement effect (1975)

Bhattacharya, A. K. ; Moitra, R. K. ; Mukherji, A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 9 (1975), S. 385-392

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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: In this communication we discuss a method of incorporating corrections to the coupled Hartree-Fock (CHF) formalism by introducing the so-called “rearrangement effect.” In this we take account of the relaxation of the core orbitals when excitations from a starting Hartree-Fock wave function occur. The magnitude of this correction numerically is found to be quite significant for the polarizabilities of two-electron atomic systems, results for which are reported.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560090302

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