Hartree–Fock perturbative corrections for total and reaction energies
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Deng, Jia; Gilbert, Andrew T. B.; Gill, Peter M. W.
Description
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]
Collections | ANU Research Publications |
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Date published: | 2010-07-30 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/16871 |
Source: | The Journal of Chemical Physics |
DOI: | 10.1063/1.3463800 |
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01_Deng_Hartree–Fock_perturbative_2010.pdf | 170.76 kB | Adobe PDF |
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