Abstract: | A new approach to the evaluation of two-electron repulsion integrals over contracted Gaussian basis functions is developed. The new scheme encompasses 20 distinct, but interrelated, paths from simple shell-quartet parameters to the target integrals, and, for any given integral class, the path requiring the fewest floating-point operations (FLOPS ) is that used. Both theoretical (FLOP counting) and practical (CPU timing) measures indicate that the method represents a substantial improvement over the HGP algorithm. |