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Hylleraas-CI with linked correlation terms (1993)

Kleindienst, H. ; Lüchow, A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 45 (1993), S. 87-95

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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: Hylleraas-CI calculations with linked correlation terms of the form rpijrqkl are discussed. Formulas for the integration of the angular part are deduced and a method for the reduction of the radial part to auxiliary integrals is given. In the case of the Li atom, it is shown that for the calculation of the ground-state energy an ansatz for the wave function with at most two factors rpijrqkl is sufficient to achieve spectroscopic accuracy. © 1993 John Wiley & Sons, Inc.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560450111

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