Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework

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Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework. / Coriani, Sonia; Koch, Henrik.

In: Journal of Chemical Physics, Vol. 143, No. 18, 181103, 2015.

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@article{c8068d391e794a588e4a884f51e81bff,
title = "Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework",
abstract = "We present a simple scheme to compute X-ray absorption spectra (e.g., near-edge absorption fine structure) and core ionisation energies within coupled cluster linear response theory. The approach exploits the so-called core-valence separation to effectively reduce the excitation space to processes involving at least one core orbital, and it can be easily implemented within any pre-existing coupled cluster code for low energy states. We further develop a perturbation correction that incorporates the effect of the excluded part of the excitation space. The correction is shown to be highly accurate. Test results are presented for a set of molecular systems for which well converged results in full space could be generated at the coupled cluster singles and doubles level of theory only, but the scheme is straightforwardly generalizable to all members of the coupled cluster hierarchy of approximations, including CC3.",
keywords = "X-ray absorption spectroscopy, Coupled cluster response theory",
author = "Sonia Coriani and Henrik Koch",
year = "2015",
doi = "10.1063/1.4935712",
language = "English",
volume = "143",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "AMER INST PHYSICS",
number = "18",

}

RIS

TY - JOUR

T1 - Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework

AU - Coriani, Sonia

AU - Koch, Henrik

PY - 2015

Y1 - 2015

N2 - We present a simple scheme to compute X-ray absorption spectra (e.g., near-edge absorption fine structure) and core ionisation energies within coupled cluster linear response theory. The approach exploits the so-called core-valence separation to effectively reduce the excitation space to processes involving at least one core orbital, and it can be easily implemented within any pre-existing coupled cluster code for low energy states. We further develop a perturbation correction that incorporates the effect of the excluded part of the excitation space. The correction is shown to be highly accurate. Test results are presented for a set of molecular systems for which well converged results in full space could be generated at the coupled cluster singles and doubles level of theory only, but the scheme is straightforwardly generalizable to all members of the coupled cluster hierarchy of approximations, including CC3.

AB - We present a simple scheme to compute X-ray absorption spectra (e.g., near-edge absorption fine structure) and core ionisation energies within coupled cluster linear response theory. The approach exploits the so-called core-valence separation to effectively reduce the excitation space to processes involving at least one core orbital, and it can be easily implemented within any pre-existing coupled cluster code for low energy states. We further develop a perturbation correction that incorporates the effect of the excluded part of the excitation space. The correction is shown to be highly accurate. Test results are presented for a set of molecular systems for which well converged results in full space could be generated at the coupled cluster singles and doubles level of theory only, but the scheme is straightforwardly generalizable to all members of the coupled cluster hierarchy of approximations, including CC3.

KW - X-ray absorption spectroscopy

KW - Coupled cluster response theory

U2 - 10.1063/1.4935712

DO - 10.1063/1.4935712

M3 - Journal article

VL - 143

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 18

M1 - 181103

ER -