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Some remarks on the use of rational functions as variational functions (1982)

Jolly, P. ; Sane, K. V. ; Saxena, R. P. ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 21 (1982), S. 1051-1055

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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: When a Padé-type function is used as a trial function, it is necessary to investigate the location of singularities and the zeros of the optimized function. It is shown that an unacceptable wave function can sometimes yield numerically acceptable values because of the nature of the integration procedure. It is also shown that it is possible to remove the undesirable features of a lower order form by invoking the next approximation.

Additional Material: 2 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560210609

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