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OPTIMAL SCHEME FOR SEQUENTIAL COMPUTATIONS OF F_m(z) INTEGRALS IN AB INITIO CALCULATIONS----COMBINATORY USE OF UPWARD AND DOWNWARD RECURSIONS
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《Chemical Research in Chinese Universities》 SCIE CAS 1986年第1期76-84,共9页
The quantitative rules of the transfer and variation of errors,when the Gaussian integral functions F.(z) are evaluated sequentially by recurring,have been expounded.The traditional viewpoint to negate the applicabili... The quantitative rules of the transfer and variation of errors,when the Gaussian integral functions F.(z) are evaluated sequentially by recurring,have been expounded.The traditional viewpoint to negate the applicability and reliability of upward recursive formula in principle is amended.An optimal scheme of upward-and downward-joint recursions has been developed for the sequential F(z) computations.No additional accuracy is needed with the fundamental term of recursion because the absolute error of Fn(z) always decreases with the recursive approach.The scheme can be employed in modifying any of existent subprograms for Fn<z> computations.In the case of p-d-f-and g-type Gaussians,combining this method with Schaad's formulas can reduce,at least,the additive operations by a factor 40%;the multiplicative and exponential operations by a factor 60%. 展开更多
关键词 COMBINATORY USE OF UPWARD AND DOWNWARD RECURSIONS INTEGRALS IN AB INITIO CALCULATIONS OPTIMAL SCHEME FOR sequential COMPUTATIONS OF F_m down AB
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