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Core-ionized and core-excited states of macromolecules

Loos, Pierre-Francois; Assfeld, Xavier


We report the calculation of core-ionized states of small organic compounds and macromolecular systems in the framework of a new method based on the local self-consistent field (LSCF). This new theoretical scheme avoids the variational collapse of the empty core orbital (CO) of the core-excited states and ensures the orthogonality between the ground state and the excited states. Compared to experimental data and other theoretical methods, accurate carbon 1s ionization energies using the...[Show more]

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
Source: International Journal of Quantum Chemistry
DOI: 10.1002/qua.21410


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