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

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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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Bibliographic Details
Main Authors:	Fouda, Adam E.A., Besley, Nicholas A.
Format:	Article
Published:	Springer 2017
Subjects:	basis sets core-electron X-ray spectroscopy
Online Access:	https://eprints.nottingham.ac.uk/48744/

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