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Communication: Efficient counterpoise corrections by a perturbative approach

Deng, Jia; Gilbert, Andrew T. B.; Gill, Peter M. W.


We investigate the use of Hartree-Fock and density functional perturbative corrections for estimating the counterpoise correction (CPC) for interaction energies at the self-consistent field level. We test our approach using several popular basis sets on the S22 set of weakly bound systems, which can exhibit large basis set superposition errors. Our results show that the perturbative approaches typically recover over 95% of the CPC and can be up to twelve times faster to compute than the...[Show more]

CollectionsANU Research Publications
Date published: 2011-08-26
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3632054


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