Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculations

E. Fabiano; F. Della Sala

doi:10.1007/s00214-012-1278-8

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arXiv · 1302.5213

Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculations

E. Fabiano·F. Della Sala

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Abstract

We construct a reference benchmark set for atomic and molecular random-phase-approximation (RPA) correlation energies in a density functional theory (DFT) framework at the complete basis set limit. This set is used to evaluate the accuracy of some popular extrapolation schemes for RPA all-electron molecular calculations. The results indicate that for absolute energies accurate results, clearly outperforming raw data, are achievable with two-point extrapolation schemes based on quintuple- and sextuple-zeta basis sets. Moreover, we show that results in good agreement with the benchmark can also be also obtained by using a semiempirical extrapolation procedure based on quadruple- and quintuple-zeta basis sets. Finally, we analyze the performance of different extrapolation schemes for atomization energies.

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E. Fabiano, F. Della Sala. 2013-02-21. Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculations. https://doi.org/10.1007/s00214-012-1278-8

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