DOE OSTI · 1839319
Efficient basis sets for core-excited states motivated by Slater's rules
Abstract
Inspired by Slater's rules, we focus on developing computationally efficient and physically motivated contractions to reproduce the core-excited atomic orbitals with improved numerical accuracy of calculated core-electron binding energies (CEBEs).
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Qian, Jin, Crumlin, Ethan J., Prendergast, David. 2022-01-26. Efficient basis sets for core-excited states motivated by Slater's rules. https://doi.org/10.1039/d1cp03931h
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