Assessment of basis sets for density functional theory based calculations of core electron spectroscopies

The performance of gaussian basis sets for density functional theory based calculations of core electron spectroscopies is assessed. The convergence of core-electron binding energies and core-excitation energies using a range of basis sets, including split-valence, correlation consistent, polarisati...

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Main Authors:	Fouda, Adam E.A., Besley, Nicholas A.
Format:	Article
Language:	English
Published:	Springer 2017
Online Access:	http://eprints.nottingham.ac.uk/48744/ http://eprints.nottingham.ac.uk/48744/1/revised.pdf

id	nottingham-48744
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spelling	nottingham-487442017-12-15T10:51:46Z http://eprints.nottingham.ac.uk/48744/ Assessment of basis sets for density functional theory based calculations of core electron spectroscopies Fouda, Adam E.A. Besley, Nicholas A. The performance of gaussian basis sets for density functional theory based calculations of core electron spectroscopies is assessed. The convergence of core-electron binding energies and core-excitation energies using a range of basis sets, including split-valence, correlation consistent, polarisation consistent and individual gauge for localized orbitals basis sets is studied. For Δself-consistent field calculations of core-electron binding energies and core-excitation energies of first row elements, relatively small basis sets can accurately reproduce the values of much larger basis sets, with the IGLO basis sets performing particularly well. Calculations for the K-edge of second row elements are more challenging and of the smaller basis sets, pcSseg-2 has the best performance. For the correlation-consistent basis sets, inclusion of core-valence correlation functions is important, with the cc-pCVTZ basis set giving accurate results. Time-dependent density functional theory based calculations of core-excitation energies show less sensitivity to the basis set with relatively small basis sets, such as pcSseg-1 or pcSseg-2, reproducing the values for much larger basis sets accurately. In contrast, time-dependent density functional theory calculations of X-ray emission energies are highly dependent on the basis set, but the IGLO-II, IGLO-III and pcSseg-2 basis sets provide a good level of accuracy. Springer 2017-12-05 Article PeerReviewed application/pdf en http://eprints.nottingham.ac.uk/48744/1/revised.pdf Fouda, Adam E.A. and Besley, Nicholas A. (2017) Assessment of basis sets for density functional theory based calculations of core electron spectroscopies. Theorectical Chemistry Accounts . ISSN 1432-2234 (In Press)
repository_type	Digital Repository
institution_category	Local University
institution	University of Nottingham Malaysia Campus
building	Nottingham Research Data Repository
collection	Online Access
language	English
description	The performance of gaussian basis sets for density functional theory based calculations of core electron spectroscopies is assessed. The convergence of core-electron binding energies and core-excitation energies using a range of basis sets, including split-valence, correlation consistent, polarisation consistent and individual gauge for localized orbitals basis sets is studied. For Δself-consistent field calculations of core-electron binding energies and core-excitation energies of first row elements, relatively small basis sets can accurately reproduce the values of much larger basis sets, with the IGLO basis sets performing particularly well. Calculations for the K-edge of second row elements are more challenging and of the smaller basis sets, pcSseg-2 has the best performance. For the correlation-consistent basis sets, inclusion of core-valence correlation functions is important, with the cc-pCVTZ basis set giving accurate results. Time-dependent density functional theory based calculations of core-excitation energies show less sensitivity to the basis set with relatively small basis sets, such as pcSseg-1 or pcSseg-2, reproducing the values for much larger basis sets accurately. In contrast, time-dependent density functional theory calculations of X-ray emission energies are highly dependent on the basis set, but the IGLO-II, IGLO-III and pcSseg-2 basis sets provide a good level of accuracy.
format	Article
author	Fouda, Adam E.A. Besley, Nicholas A.
spellingShingle	Fouda, Adam E.A. Besley, Nicholas A. Assessment of basis sets for density functional theory based calculations of core electron spectroscopies
author_facet	Fouda, Adam E.A. Besley, Nicholas A.
author_sort	Fouda, Adam E.A.
title	Assessment of basis sets for density functional theory based calculations of core electron spectroscopies
title_short	Assessment of basis sets for density functional theory based calculations of core electron spectroscopies
title_full	Assessment of basis sets for density functional theory based calculations of core electron spectroscopies
title_fullStr	Assessment of basis sets for density functional theory based calculations of core electron spectroscopies
title_full_unstemmed	Assessment of basis sets for density functional theory based calculations of core electron spectroscopies
title_sort	assessment of basis sets for density functional theory based calculations of core electron spectroscopies
publisher	Springer
publishDate	2017
url	http://eprints.nottingham.ac.uk/48744/ http://eprints.nottingham.ac.uk/48744/1/revised.pdf
first_indexed	2018-09-06T14:01:52Z
last_indexed	2018-09-06T14:01:52Z
_version_	1610867029060878336

Assessment of basis sets for density functional theory based calculations of core electron spectroscopies

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