Call for another Seward: Optimization of F12 integral evaluation

Toru Shiozaki, University of Stuttgart, Germany

Journal of Unsolved Questions, 1, 1, Articles, 1-6 (2011) (Received November 14th, published online December 8th 2010)

Explicitly correlated F12 theories have been developed in the past decades to rectify the slow convergence

of dynamical electron correlation models with basis size, in which additional two-electron integrals over F12 kernels

are required. This article reviews some existing algorithms for these integrals, including the author’s attempt,

and leave an open question: what will be the most efficient algorithm (and who wants to implement it into a tightly

optimized code)?

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Keywords: theoretical chemistry, F12 methods, integral evaluation