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arxiv 2309.10390 v2 pith:AKKCRSN6 submitted 2023-09-19 physics.chem-ph cond-mat.otherphysics.comp-ph

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

classification physics.chem-ph cond-mat.otherphysics.comp-ph
keywords methodcorrectionbasis-setbasisconvergencedbbscdensity-baseddensity-fitting
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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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 M{\o}ller-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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