Improvements in Algorithms for Two Electron Repulsion Integrals Evaluation in Gaussian Type Basis Sets
- Conference date: 25–30 September 2007
- Location: Corfu (Greece)
Some optimizations of the algorithms computing two electron repulsion integrals in Gaussian type basis sets are presented. Two typical cases arising in actual calculations are discussed. One of them concerns the evaluation of integrals over low contracted basis functions, the other applies to the integrals over the basis functions of low angular momentum and high degree of contraction. Efficiency of the algorithms obtained by the optimization techniques presented here is compared to the other known approaches.
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