Surprisingly broad applicability of the cc-pVnZ-F12 basis set for ground and excited states.

@article{Kruse2020SurprisinglyBA,
  title={Surprisingly broad applicability of the cc-pVnZ-F12 basis set for ground and excited states.},
  author={H. Kruse and Rafał Szabla and J. {\vS}poner},
  journal={The Journal of chemical physics},
  year={2020},
  volume={152 21},
  pages={
          214104
        }
}
  • H. Kruse, Rafał Szabla, J. Šponer
  • Published 2020
  • Physics, Medicine
  • The Journal of chemical physics
    • Excellent convergence properties for the (aug-)cc-pVnZ-F12 basis set family, purpose-made for explicitly correlated calculations, are demonstrated with conventional wave function methods and Kohn-Sham density functional theory for various ground and excited-state calculations. Among the ground-state properties studied are dipole moments, covalent bond lengths, and interaction and reaction energies. For excited states, we looked at vertical excitation energies, UV absorption, and excited-state… CONTINUE READING
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