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Type: 
Journal
Description: 
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.
Publisher: 
Springer-Verlag
Publication date: 
1 Oct 2012
Authors: 

Eduardo Fabiano, Fabio Della Sala

Biblio References: 
Volume: 131 Issue: 10 Pages: 1278
Origin: 
Theoretical Chemistry Accounts