title: An algorithm for the efficient evaluation of two-electron repulsion integrals over contracted Gaussian-type basis functions.
abstract: A new algorithm for the evaluation of two-electron repulsion integrals optimized for high contraction degrees is derived. Both the segmented and general contraction versions of the algorithm show significant theoretical performance gains over the asymptotically fastest algorithms published in the literature so far. A preliminary implementation of the algorithm shows good agreement with the theoretical results and demonstrates substantial average speedups in the evaluation of two-electron repulsion integrals over commonly used basis sets with varying degrees of contraction with respect to a mature, highly optimized quantum chemical code.
authors.affiliation: KTH Royal Institute of Technology, School of Biotechnology, Division of Theoretical Chemistry and Biology, S-106 91 Stockholm, Sweden. jaimeaxel@theochem.kth.se
authors.forename: Jaime Axel Rosal
authors.initials: JA
authors.lastname: Sandberg
authors.forename: Zilvinas
authors.initials: Z
authors.lastname: Rinkevicius
mesh_terms: D000465:Algorithms; D004583:Electrons; D008962:Models, Theoretical; D016011:Normal Distribution; D011789:Quantum Theory