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

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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 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 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.

Autore Pugliese

Tutti gli autori

  • E. Fabiano; F. Della Sala

Titolo volume/Rivista

Theoretical Chemistry accounts

Anno di pubblicazione

2012

ISSN

1432-2234

ISBN

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Numero di citazioni Wos

Nessuna citazione

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Settori ERC

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Codici ASJC

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