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• W2007447533 abstract "A modified core-valence-Rydberg Becke's three-parameter exchange (B3) + Lee−Yang−Parr (LYP) correlation (CVR-B3LYP) functional is proposed in order to calculate core-excitation energies of third-row atoms with reasonable accuracy. The assessment of conventional exchange-correlation functionals shows that the appropriate portions of Hartree−Fock (HF) exchange for core-excited-state calculations depend on shells: 70% and 50% for K-shell and L-shell excitations, respectively. Therefore, the modified CVR-B3LYP functional is designed to use the appropriate portions of HF exchange, 70%, 50%, and 20%, for K-shell, L-shell, and valence regions separately. Time-dependent density functional theory calculations with the modified CVR-B3LYP functional yield both K-shell and L-shell excitation energies with reasonable accuracy. The modified CVR-B3LYP also provides valence-excitation energies and standard enthalpies of formation accurately. Thus, the modified CVR-B3LYP describes all of the K-shell, L-shell, and valence electrons appropriately." @default.
• W2007447533 created "2016-06-24" @default.
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• W2007447533 date "2007-05-23" @default.
• W2007447533 modified "2023-10-02" @default.
• W2007447533 title "Extension of the Core-Valence-Rydberg B3LYP Functional to Core-Excited-State Calculations of Third-Row Atoms" @default.
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• W2007447533 doi "https://doi.org/10.1021/ct600368f" @default.
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