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• W2083351702 abstract "A straightforward approach for computing the K-edge shake-up spectra of molecules based on equivalent core-hole linear response theory at both Hartree–Fock and density functional theory levels is proposed. Benchmark calculations have been performed to explore its sensitivity to different types of functionals and basis sets for the carbon 1s shake-up spectra of benzene and metal-free phthalocyanine (H2Pc). A very good agreement with previous theoretical and experimental works for the benzene molecule has been obtained for all the functionals and basis sets tested. Electron correlation is found to be essential for a good description of the H2Pc system, whose experimental C 1s shake-up spectrum is best reproduced by the hybrid density functional." @default.
• W2083351702 created "2016-06-24" @default.
• W2083351702 creator A5057247629 @default.
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• W2083351702 date "2005-05-08" @default.
• W2083351702 modified "2023-10-01" @default.
• W2083351702 title "Functional and basis set dependence of K-edge shake-up spectra of molecules" @default.
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• W2083351702 doi "https://doi.org/10.1063/1.1891686" @default.
• W2083351702 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15918713" @default.
• W2083351702 hasPublicationYear "2005" @default.
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