An efficient method of implementing the horizontal recurrence relation in the evaluation of electron repulsion integrals using Cartesian Gaussian functios

• The tree search problem is considered for optimizing the horizontal recurrence relation step, which is a three-dimensional recurrence relation used in generating two-electron integrals. By eliminating redundant work, it is possible to achieve 13%, 25%, 38% and 44% savings in floating point operations and 21%, 34%, 46% and 53% reductions in memory requirements for the (ff\textbackslashff), (gg\textbackslashgg), (hh\textbackslashhh) and (ii\textbackslashii) cases, respectively. These savings and reductions will lead to quite efficient two-electron integral and derivative programs when high angular momentum functions are included.

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NATURVETENSKAP

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