Comparison of two efficient approximate Hartee–Fock approaches

Simone Koßmann; Frank Neese

doi:10.1016/j.cplett.2009.09.073

Comparison of two efficient approximate Hartee–Fock approaches

Chemical Physics Letters 481(4-6): 240-243

Article 2009 English

Abstract

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The efficiency of two approximate Hartree–Fock approaches was benchmarked. Weigend’s RI-JK algorithm is compared to the recently developed RIJCOSX technique in terms of accuracy and total wall clock times. Both methods reproduce the canonical results within the chemical accuracy of ∼kcalmol−1. RI-JK turns out to be more robust than RIJCOSX due to an overall positive error in the total energies. However, RIJCOSX outperforms RI-JK regarding speed-ups for the largest (gly)8 chain and maintains comparable accuracy.

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Comparison of two efficient approximate Hartee–Fock approaches

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