The DOI matches its Crossref record; 18 of the 18 references it cites were found in a registry or an index.
Self-consistent-field calculations of core excited states
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.
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Self-citationA long-range correction scheme for generalized-gradient-approximation exchange functionals
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Self-Consistent-Field Wave Functions for Hole States of Some Ne-Like and Ar-Like Ions
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Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)
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Cited by
Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
Norman, P., & Dreuw, A. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00156 · Cited by 312
Baiardi, A., & Reiher, M. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5129672 · Cited by 306
Metadata
- Authors
- Besley, N. A., Gilbert, A. T. B., & Gill, P. M. W.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2009-03-25
- Volume
- 130
- Issue
- 12
- Pages
- 124308-124308
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1995591210
- Cited by
- 329
- References
- 18
- FWCI
- 8.94
- Type
- journal article
- Language
- en
- Open access
- closed
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