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

• DOI: 10.1007/s00214-017-2181-0
• Publication Date: 2017-12-15T03:58:48Z
• Authors: Adam E. A. Fouda; Nicholas A. Besley
• Keywords: Basis (linear algebra); STO-nG basis sets; Basis function

The performance of Gaussian basis sets for density functional theory-based calculations core-electron spectroscopies is assessed. convergence binding energies and core-excitation using a range including split-valence, correlation-consistent, polarisation-consistent individual gauge localised orbitals studied. For $$\varDelta $$ self-consistent field first-row elements, relatively small can accurately reproduce the values much larger sets, with IGLO performing particularly well. Calculations K-edge second-row elements are more challenging, smaller pcSseg-2 has best performance. correlation-consistent inclusion core-valence correlation functions important, cc-pCVTZ set giving accurate results. Time-dependent show less sensitivity to such as pcSseg-1 or pcSseg-2, reproducing accurately. In contrast, time-dependent theory X-ray emission highly dependent on set, but IGLO-II, IGLO-III provide good level accuracy.