2024
DOI: 10.1021/acs.jctc.4c00651
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Long-range Corrected Density Functional Theory Including a Two-Gaussian Hartree−Fock Operator for High Accuracy Core-excitation Energy Calculations of Both the Second- and Third-Row Atoms (LC2gau-core-BOP)

Dae-Hwan Ahn,
Takahito Nakajima,
Kimihiko Hirao
et al.

Abstract: In the previous work, LCgau-core-BOP, which includes the short-range interelectronic Gaussian attenuating Hartree−Fock (HF) exchange to the long-range HF exchange, showed high accuracy core-excitation energies from 1s orbitals of the second-row atoms (1s → π*, 1s → σ*, 1s → n*, and 1s → Rydberg), but underestimates the core-excitation energies from 1s orbitals of the third-row atoms. To improve this, we added one more Gaussian attenuating HF exchange to LCgau-core-BOP. We named it LC2gau-core-BOP, which achiev… Show more

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