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This article presents a variation of the integral transform method to evaluate multicenter bielectronic integrals (12|34), with 1s Slater-type orbitals. It is proved that it is possible to define, out of the expression of (12|34) given by the integral transform method, a function F(q) that has the property of having a unique Q, such that F(Q) = (12|34). Therefore, F(q) may be used to calculate (12|34). It is shown that the evaluation of F(Q) turns out to be simpler than the three-dimensional integral involved in the calculation of (12|34), and an algorithm is presented to calculate Q. The results show that relative errors on the order of 10−3 or lower are obtained very efficiently. In addition, it is shown that the proposed algorithm is very stable. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004 |
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