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Local energy as an indicator of the accuracy of wave functions and probability densities for helium (1989)

Deal, Walter J.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 35 (1989), S. 513-518

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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 local energy is examined as an indicator of the accuracy of approximate wave functions for the ground state of helium. It is observed that at a given point (1) an inaccurate local energy may or may not correspond to an inaccurate value of the wave function or probability density, but (2) a value of the local energy within 0.1 a.u. of the ground-state energy corresponds to a value of the approximate wave function or probability density within about 10% of that for the ground-state wave function.

Additional Material: 2 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560350406

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