Assessment of basis sets for density functional theory based calculations of core electron spectroscopies
(2017)
Journal Article
Fouda, A. E., & Besley, N. A. (2018). Assessment of basis sets for density functional theory based calculations of core electron spectroscopies. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 137, Article 6. https://doi.org/10.1007/s00214-017-2181-0
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... Read More about Assessment of basis sets for density functional theory based calculations of core electron spectroscopies.