Abstract
A new method is presented for transforming ( m0 | n0 ) integrals to ( ab | cd ) integrals efficiently. A key feature of the new approach is the optimization of the total number of memory operations (mops) rather than floating-point operations (flops). Solutions to the inherent tree-search problem were obtained which are radically different than those following when flops are taken as the cost function. These involve new, multi-unit angular momentum transfer relations which belong to a general family having the familiar one-unit transfer relation of Head—Gordon and Pople as its simplest member. CPU timings demonstrate the new method to be clearly superior to two others considered, including optimal use of the one-unit transfer relation alone.
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