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Journal Articles Journal of Computational Chemistry Year : 2024

A density-fitting implementation of the density-based basis-set correction method

Abstract

This work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated by a wave-function method with a given basis set by an adapted basis-set correction density functional incorporating the short-range electron correlation effects missing in the basis set, resulting in an accelerated convergence to the complete-basis-set limit. Different basis-set correction density-functional approximations are explored and the complementary-auxiliary-basis-set single-excitation correction is added. The method is tested on a benchmark set of reaction energies at the second-order Møller-Plesset (MP2) level and a comparison with the explicitly correlated MP2-F12 method is provided. The results show that the DBBSC method greatly accelerates the basis convergence of MP2 reaction energies, without reaching the accuracy of the MP2-F12 method but with a lower computational cost.
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Dates and versions

hal-04210752 , version 1 (19-09-2023)
hal-04210752 , version 2 (09-02-2024)

Identifiers

Cite

Andreas Hesselmann, Emmanuel Giner, Peter Reinhardt, Peter Knowles, Hans-Joachim Werner, et al.. A density-fitting implementation of the density-based basis-set correction method. Journal of Computational Chemistry, inPress, ⟨10.1002/jcc.27325⟩. ⟨hal-04210752v2⟩
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