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Hartree–Fock perturbative corrections for total and reaction energies

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


We have performed an assessment of the Hartree-Fock perturbative correction (HFPC) on a large and diverse set of molecules and reactions. Errors in both absolute and reaction energies with respect to converged secondary basis Hartree-Fock results are reported for a wide spectrum of primary/secondary basis set combinations. These results show that using an adequate primary basis, HFPC can accurately reproduce secondary basis energies at a substantially reduced cost. Comparisons of HFPC with the...[Show more]

CollectionsANU Research Publications
Date published: 2010-07-30
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3463800


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