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Perturbation theory within the variation methodAspects of the variation method 2. (1977)

Epstein, Saul T.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 11 (1977), S. 881-884

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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: Some of Moccia's formulas (Int. J. Quant. Chem. 8, 293 (1974)) for corrections to “not completely optimized variational parameters” are compared with those resulting from a perturbation theory analysis. It is not possible to choose the zero-order Hamiltonian (at least not in any simple way) so as to get exact agreement, but one choice does come close.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560110514

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