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Iterative hypervirial-scaling method for obtaining wave functions and eigenvalues (1978)

Castro, Eduardo A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 14 (1978), S. 231-237

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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: A procedure to improve trial wave functions is given in terms of the off-diagonal hypervirial theorem. This procedure is closely related to the optimum scaling method which is valid for the diagonal hypervirial theorem. The second excited state of the one-dimensional oscillator model is employed as an example, and improved wave functions and expectation values are calculated. The results are compared with previous values based on the diagonal hypervirial theorem.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560140302

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