Computation of Auxiliary Functions in Molecular Integrals up to Arbitrary Accuracy(Ⅲ)——Optimization of Backword Recursive Algorithm of Incomplete Gamma Function Fm(x)

Chem. J. Chinese Universities ›› 1992, Vol. 13 ›› Issue (11): 1457.

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Computation of Auxiliary Functions in Molecular Integrals up to Arbitrary Accuracy(Ⅲ)——Optimization of Backword Recursive Algorithm of Incomplete Gamma Function F_m(x)

Li Yan-Xin, Dong Xia-Lan, Pan Shou-Fu

Institute of Atomic and Molecular Physics, Jilin University, Changchun, 130023

Received:1992-05-19 Revised:1992-07-20 Online:1992-11-24 Published:1992-11-24

Abstract

Abstract: Strict error analysis is carried out for two kinds of backward recursive algorithm,series expansion and continued fraction approximation,of incomplete Gamma function F_m(x).We obtain the conditions of numerical stability for both algorithms and further suggest an optimal strategy with discussions.

Key words: Molecular integral, Gaussian orbital, Arbitrary accuracy calculation, Incomplete Gamma function, Error analysis.

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Li Yan-Xin, Dong Xia-Lan, Pan Shou-Fu . Computation of Auxiliary Functions in Molecular Integrals up to Arbitrary Accuracy(Ⅲ)——Optimization of Backword Recursive Algorithm of Incomplete Gamma Function F_m(x)[J]. Chem. J. Chinese Universities, 1992, 13(11): 1457.

Computation of Auxiliary Functions in Molecular Integrals up to Arbitrary Accuracy(Ⅲ)——Optimization of Backword Recursive Algorithm of Incomplete Gamma Function F_m(x)

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