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On the calculation of Rys polynomials and quadratures
Author(s) -
Sagar Robin P.,
Smith Vedene H.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560420420
Subject(s) - riemann–stieltjes integral , discretization , mathematics , polynomial , orthogonal polynomials , contrast (vision) , recurrence relation , discrete orthogonal polynomials , mathematical analysis , integral equation , physics , optics
A discretized Stieltjes procedure is used to generate Rys polynomials from a three‐term recurrence relationship. We show that this process is numerically stable in contrast to the evaluation from the moments of the system and polynomial coefficients, i.e., the Stieltjes procedure, where numerical instabilities arise. Rys quadratures may thus be calculated in an accurate manner from the Rys polynomials generated via this discretized Stieltjes procedure.