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Abstract
Double-Core Hole (DCH) states of small molecules are assessed with the restricted
active space self-consistent field (RASSCF) and multi-state restricted active space perturbation
theory of second order (MS-RASPT2) approximations. To ensure an unbiased
description of the relaxation and correlation effects on the DCH states, the neutral
ground state and DCH wave functions are optimized separately, whereas the spectral
intensities are computed with a biorthonormalized set of molecular orbitals within the
state-interaction (SI) approximation. Accurate shake-up satellites binding energies and
intensities of double-core-ionized states (K-2) are obtained for H2O, N2, CO and C2H2n
(n=1–3). The results are analyzed in details and show excellent agreement with recent
experimental data.
active space self-consistent field (RASSCF) and multi-state restricted active space perturbation
theory of second order (MS-RASPT2) approximations. To ensure an unbiased
description of the relaxation and correlation effects on the DCH states, the neutral
ground state and DCH wave functions are optimized separately, whereas the spectral
intensities are computed with a biorthonormalized set of molecular orbitals within the
state-interaction (SI) approximation. Accurate shake-up satellites binding energies and
intensities of double-core-ionized states (K-2) are obtained for H2O, N2, CO and C2H2n
(n=1–3). The results are analyzed in details and show excellent agreement with recent
experimental data.
Supplementary materials
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