期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 131, 期 10, 页码 -出版社
SPRINGER
DOI: 10.1007/s00214-012-1278-8
关键词
RPA correlation; Basis-set extrapolation; Complete basis-set limit
资金
- ERC [207441]
- European Research Council (ERC) [207441] Funding Source: European Research Council (ERC)
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 sex-tuple-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.
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