Hartree–Fock perturbative corrections for total and reaction energies
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|
|Source:||The Journal of Chemical Physics|
|01_Deng_Hartree–Fock_perturbative_2010.pdf||170.76 kB||Adobe PDF|
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