Excited states with selected CI-QMC: chemically accurate excitation energies and geometries.

@article{Dash2019ExcitedSW,
  title={Excited states with selected CI-QMC: chemically accurate excitation energies and geometries.},
  author={Monika Dash and Jonas Feldt and Saverio Moroni and Anthony Scemama and Claudia Filippi},
  journal={Journal of chemical theory and computation},
  year={2019}
}
  • Monika Dash, Jonas Feldt, +2 authors Claudia Filippi
  • Published 2019
  • Mathematics, Physics, Medicine
  • Journal of chemical theory and computation
  • We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient is a robust protocol to obtain balanced ground- and excited-state Jastrow-Slater wave functions at a given geometry, and to maintain such a balanced description as we relax the structure in the excited state. We use determinantal components generated via a… CONTINUE READING

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    SHOWING 1-10 OF 78 REFERENCES

    Accurate Excited-State Geometries: A CASPT2 and Coupled-Cluster Reference Database for Small Molecules

    VIEW 3 EXCERPTS
    HIGHLY INFLUENTIAL