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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      References

      SHOWING 1-10 OF 69 REFERENCES
      Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon
      • 716
      The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes.
      • 12
      • PDF
      Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
      • 1,155
      Basis-set convergence in correlated calculations on Ne, N2, and H2O
      • 1,447
      Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets.
      • 30
      Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3.
      • 608
      • PDF
      The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit
      • 10
      • PDF
      Basis set converged weak interaction energies from conventional and explicitly correlated coupled-cluster approach.
      • K. Patkowski
      • Chemistry, Medicine
      • The Journal of chemical physics
      • 2013
      • 25
      Systematically convergent basis sets for explicitly correlated wavefunctions: the atoms H, He, B-Ne, and Al-Ar.
      • 740
      Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr
      • 626