Self-consistent-field calculations of core excited states
The accuracy of core excitation energies and core electron binding energies computed within a Δself-consistent-field framework is assessed. The variational collapse of the core excited state is prevented by maintaining a singly occupied core orbital using an overlap criterion called the maximum overlap method. When applied to a wide range of small organic molecules, the resulting core excitation energies are not systematically underestimated as observed in time-dependent density functional...[Show more]
|Collections||ANU Research Publications|
|Source:||The Journal of Chemical Physics|
|01_Besley_Self-consistent-field_2009.pdf||137.18 kB||Adobe PDF|
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