Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 130, Issue 12, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3092928
Keywords
binding energy; density functional theory; excited states; orbital calculations; organic compounds; SCF calculations; variational techniques; X-ray absorption spectra
Funding
- ANU
Ask authors/readers for more resources
The accuracy of core excitation energies and core electron binding energies computed within a Delta self-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 theory and agree well with experiment. The accuracy of this approach for core excited states is illustrated by the calculation of the pre-edge features in x-ray absorption spectra of plastocyanin, which shows that accurate results can be achieved with Delta self-consistent-field calculations when used in conjunction with uncontracted basis functions.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available