Core-ionized and core-excited states of macromolecules
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]
|Collections||ANU Research Publications|
|Source:||International Journal of Quantum Chemistry|
|01_Loos_Core-ionized_and_core-excited_2007.pdf||236.5 kB||Adobe PDF||Request a copy|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.