DOI: 10.1063/1.3092928. Self-consistent-field calculations of core excited states

Self-consistent-field calculations of core excited states

10.1063/1.3092928

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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 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 Δself-consistent-field calculations when used in conjunction with uncontracted basis functions.

Bibliography

Besley, N. A., Gilbert, A. T. B., & Gill, P. M. W. (2009). Self-consistent-field calculations of core excited states. The Journal of Chemical Physics, 130(12).

Authors 3

Nicholas A. Besley (first)
Andrew T. B. Gilbert (additional)
Peter M. W. Gill (additional)

References 53 Referenced 286

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Dates

Type	When
Created	16 years, 5 months ago (March 26, 2009, 6:20 p.m.)
Deposited	2 years, 2 months ago (June 19, 2023, 4:22 p.m.)
Indexed	2 days, 5 hours ago (Sept. 4, 2025, 9:33 a.m.)
Issued	16 years, 5 months ago (March 25, 2009)
Published	16 years, 5 months ago (March 25, 2009)
Published Online	16 years, 5 months ago (March 25, 2009)
Published Print	16 years, 5 months ago (March 28, 2009)

Funders 0

None

BibTeX

@article{Besley_2009, title={Self-consistent-field calculations of core excited states}, volume={130}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3092928}, DOI={10.1063/1.3092928}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Besley, Nicholas A. and Gilbert, Andrew T. B. and Gill, Peter M. W.}, year={2009}, month=mar }

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