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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Springer
2017
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| Online Access: | http://eprints.nottingham.ac.uk/48744/ http://eprints.nottingham.ac.uk/48744/1/revised.pdf |