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Extrapolations

Hartree-Fock energy

D. Feller, J. Chem. Phys. 1993, 98, 7059

\[E_{\mathrm{HF}}^{\mathrm{CBS}} = E_{\mathrm{HF}}^{\mathrm{a5Z}} - \dfrac{\left (E_{\mathrm{HF}}^{\mathrm{a5Z}} - E_{\mathrm{HF}}^{\mathrm{aQZ}}\right )^2}{E_{\mathrm{HF}}^{\mathrm{a5Z}} - 2E_{\mathrm{HF}}^{\mathrm{aQZ}} + E_{\mathrm{HF}}^{\mathrm{aTZ}}}\]

\[E_{\mathrm{HF}}^{\mathrm{CBS}} = E_{\mathrm{HF}}^{\mathrm{a6Z}} - \dfrac{\left (E_{\mathrm{HF}}^{\mathrm{a6Z}} - E_{\mathrm{HF}}^{\mathrm{a5Z}}\right )^2}{E_{\mathrm{HF}}^{\mathrm{a6Z}} - 2E_{\mathrm{HF}}^{\mathrm{a5Z}} + E_{\mathrm{HF}}^{\mathrm{aQZ}}}\]

Correlation energy

T. Helgaker, W. Klopper, H. Koch, J. Noga, J. Chem. Phys. 1997, 106, 9639

\[E_{\mathrm{corr}}^{\mathrm{CBS}} = \dfrac{ 125E_{\mathrm{corr}}^{\mathrm{a5Z}} - 64E_{\mathrm{corr}}^{\mathrm{aQZ}}}{61}\]

\[E_{\mathrm{corr}}^{\mathrm{CBS}} = \dfrac{ 216E_{\mathrm{corr}}^{\mathrm{a6Z}} - 125E_{\mathrm{corr}}^{\mathrm{a5Z}}}{91}\]

Eric Van Dornshuld
Eric Van Dornshuld
Assistant Clinical Professor

My research interests include ab initio and DFT approaches to characterizing the properties of small, chemical systems.