engleski

New exspansion of the boys function

The performances of the introduced expansion are discussed and illustrated by some numerical experiments. It appears that the proposed expansion is considerably shorter than the customary Taylor series, which in turnis the special case for tau = 0. This is of some importance, particularly for higher j values. Further, the proposed expansion enables a single expression for calculating erf(x) for the whole range of variable x. The recursive relations for the expansion coefficients are derived and the truncation errors are estimated. A now method for calculating the Boys function by means of asymptotic series is represented too.

boys function; molecular integrals over Gaussian functions; computation of Boys function; error function erf(x); electron repulsion integrals

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