Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment.

@article{Caricato2010ElectronicTE,
  title={Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment.},
  author={Marco Caricato and Gary Trucks and Michael J. Frisch and Kenneth B. Wiberg},
  journal={Journal of chemical theory and computation},
  year={2010},
  volume={6 2},
  pages={370-83}
}
This work reports a comparison among wave function and DFT single reference methods for vertical electronic transition energy calculations toward singlet states, valence and Rydberg in nature. A series of 11 small organic molecules are used as test cases, where accurate experimental data in gas phase are available. We compared CIS, RPA, CIS(D), EOM-CCSD, and 28 multipurpose density functionals of the type LSDA, GGA, M-GGA, H-GGA, HM-GGA and with separated short and long-range exchange. The list… CONTINUE READING

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